N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide

• ChemBase编号: 479360
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc2[nH]ccc2cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26-14-5-8-20(17-26)18-27(15-12-19-6-3-2-4-7-19)24(28)22-10-9-21-11-13-25-23(21)16-22/h2-4,6-7,9-11,13,16,20,25H,5,8,12,14-15,17-18H2,1H3
• InChIKey: BCPVHBOOWWSKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.05666
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8229939
• LogD (pH = 7.4): 2.4973388
• Log P: 3.9120982
• 摩尔折射率: 115.5542 cm^3
• 极化性: 45.40589 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.61
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6