N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide

• ChemBase编号: 831914
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C28H33N3O3/c1-30(27(32)21-6-7-21)26(17-19-4-3-5-24(16-19)34-2)20-11-14-31(15-12-20)28(33)23-8-9-25-22(18-23)10-13-29-25/h3-5,8-10,13,16,18,20-21,26,29H,6-7,11-12,14-15,17H2,1-2H3
• InChIKey: APIIHXUYXATDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• 别名: N-[1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7793272
• LogD (pH = 7.4): 3.7793279
• Log P: 3.7793279
• 摩尔折射率: 133.4568 cm^3
• 极化性: 52.332687 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.99
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6