1-methyl-N-(2-{7-[(4-phenylphenyl)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: 375666
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H36N6O/c1-32-16-5-8-25(21-32)28(35)29-15-13-26-30-31-27-14-17-33(18-19-34(26)27)20-22-9-11-24(12-10-22)23-6-3-2-4-7-23/h2-4,6-7,9-12,25H,5,8,13-21H2,1H3,(H,29,35)
• InChIKey: MLYBRAMALWPJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{7-[(4-phenylphenyl)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-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)piperidine-3-carboxamide
• 别名: N-{2-[7-(4-biphenylylmethyl)-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: 15.548303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.357149
• LogD (pH = 7.4): -0.08631891
• Log P: 2.4670773
• 摩尔折射率: 141.9905 cm^3
• 极化性: 55.25636 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: 2.16
• LOG S: -4.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7