3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 338155
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C21H28ClN3O/c1-14-17-5-2-6-18(22)21(17)24-19(14)13-25-11-3-4-15(12-25)7-10-20(26)23-16-8-9-16/h2,5-6,15-16,24H,3-4,7-13H2,1H3,(H,23,26)
• InChIKey: XTSUFBUROVMEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.499758
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0802629
• LogD (pH = 7.4): 2.854398
• Log P: 3.7174044
• 摩尔折射率: 106.8218 cm^3
• 极化性: 42.556583 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 3.59
• LOG S: -4.96
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6