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

• ChemBase编号: 573102
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N1CC(OC)CCC1)c2)c1ccncc1)C
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C25H29N5O3/c1-29-22-20(27-23(29)16-8-10-26-11-9-16)13-18(14-21(22)28-24(31)17-5-3-6-17)25(32)30-12-4-7-19(15-30)33-2/h8-11,13-14,17,19H,3-7,12,15H2,1-2H3,(H,28,31)
• InChIKey: RFNKQTOVVJZPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4282007
• LogD (pH = 7.4): 2.4683886
• Log P: 2.4689345
• 摩尔折射率: 136.7996 cm^3
• 极化性: 49.298088 Å^3
• 极化表面积: 89.35 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: 2.34
• LOG S: -5.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4