N-(1-{7-[(2-chloro-6-fluorophenyl)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: 397561
• 分子式: C22H30ClFN6O
• 平均质量: 448.9646032
• 单一同位素质量: 448.21536551
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1Cl)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C22H30ClFN6O/c1-15(25-22(31)16-6-9-28(2)10-7-16)21-27-26-20-8-11-29(12-13-30(20)21)14-17-18(23)4-3-5-19(17)24/h3-5,15-16H,6-14H2,1-2H3,(H,25,31)
• InChIKey: VLRRUWPEHSIUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)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-(2-chloro-6-fluorobenzyl)-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: 12.372372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5840628
• LogD (pH = 7.4): -0.2504696
• Log P: 1.7424425
• 摩尔折射率: 121.824 cm^3
• 极化性: 45.857147 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -3.1
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5