N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 633422
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N(C1CC1)(C(=O)CCC1N(C)CCCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H29N3O/c1-23-13-3-2-4-18(23)8-10-21(25)24(19-6-7-19)15-16-5-9-20-17(14-16)11-12-22-20/h5,9,11-12,14,18-19,22H,2-4,6-8,10,13,15H2,1H3
• InChIKey: WKHAERVHZBHWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.40828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.32241893
• LogD (pH = 7.4): 1.0420654
• Log P: 3.033169
• 摩尔折射率: 101.8652 cm^3
• 极化性: 40.789158 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: 3.29
• LOG S: -4.49
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6