N-(2-{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-3-carboxamide

• ChemBase编号: 387810
• 分子式: C23H31ClN6O3
• 平均质量: 474.98364
• 单一同位素质量: 474.21461656
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H31ClN6O3/c1-28-7-2-3-16(13-28)23(31)25-6-4-21-26-27-22-5-8-29(9-10-30(21)22)14-17-11-19-20(12-18(17)24)33-15-32-19/h11-12,16H,2-10,13-15H2,1H3,(H,25,31)
• InChIKey: IJLOPFDAYZARIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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-3-carboxamide
• IUPAC传统名: N-(2-{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-3-carboxamide
• 别名: N-(2-{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-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.431721
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.452558
• LogD (pH = 7.4): -1.2370545
• Log P: 1.04713
• 摩尔折射率: 127.426 cm^3
• 极化性: 48.66598 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.41
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6