N-(2-{7-[(2-chlorophenyl)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: 346348
• 分子式: C22H31ClN6O
• 平均质量: 430.97414
• 单一同位素质量: 430.22478732
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN6O/c1-27-11-4-6-18(15-27)22(30)24-10-8-20-25-26-21-9-12-28(13-14-29(20)21)16-17-5-2-3-7-19(17)23/h2-3,5,7,18H,4,6,8-16H2,1H3,(H,24,30)
• InChIKey: YZLVZRORFDZNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-chlorophenyl)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-[(2-chlorophenyl)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-(2-chlorobenzyl)-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: 15.471775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.257907
• LogD (pH = 7.4): -1.0030946
• Log P: 1.4238966
• 摩尔折射率: 121.6591 cm^3
• 极化性: 46.155838 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.8
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6