N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide

• ChemBase编号: 406774
• 分子式: C23H31ClN6O3
• 平均质量: 474.98364
• 单一同位素质量: 474.21461656
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C23H31ClN6O3/c1-15(25-23(31)16-3-6-28(2)7-4-16)22-27-26-21-5-8-29(9-10-30(21)22)13-17-11-19-20(12-18(17)24)33-14-32-19/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,25,31)
• InChIKey: HKJVRLXQSDSFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• 别名: N-(1-{7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.589805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1153855
• LogD (pH = 7.4): -0.7782362
• Log P: 1.2229741
• 摩尔折射率: 127.3745 cm^3
• 极化性: 48.664875 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.39
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5