N-[1-methyl-5-(4-phenylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]cyclobutanecarboxamide

• ChemBase编号: 729301
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N1CCC(CC1)c1ccccc1)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H31N5O2/c1-34-27-25(32-28(34)22-10-14-31-15-11-22)18-24(19-26(27)33-29(36)23-8-5-9-23)30(37)35-16-12-21(13-17-35)20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,18-19,21,23H,5,8-9,12-13,16-17H2,1H3,(H,33,36)
• InChIKey: NAVGYJQAPNOPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-5-(4-phenylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[3-methyl-6-(4-phenylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-4-yl]cyclobutanecarboxamide
• 别名: N-[1-methyl-5-[(4-phenyl-1-piperidinyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-7-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.245986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2807226
• LogD (pH = 7.4): 4.3209877
• Log P: 4.3215346
• 摩尔折射率: 155.3305 cm^3
• 极化性: 56.380795 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -7.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5