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

• ChemBase编号: 654566
• 分子式: C29H38N6O
• 平均质量: 486.65162
• 单一同位素质量: 486.31070987
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H38N6O/c1-22-7-3-4-11-26(22)24-9-5-8-23(19-24)20-34-16-13-28-32-31-27(35(28)18-17-34)12-14-30-29(36)25-10-6-15-33(2)21-25/h3-5,7-9,11,19,25H,6,10,12-18,20-21H2,1-2H3,(H,30,36)
• InChIKey: KIGATMGLBQJYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7598674
• LogD (pH = 7.4): 0.5031161
• Log P: 2.9804986
• 摩尔折射率: 147.0317 cm^3
• 极化性: 57.022217 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.74
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7