N-cyclopropyl-3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 351001
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H29N3O2/c1-14-3-7-19-18(13-14)15(2)21(24-19)22(27)25-11-9-16(10-12-25)4-8-20(26)23-17-5-6-17/h3,7,13,16-17,24H,4-6,8-12H2,1-2H3,(H,23,26)
• InChIKey: QCBDOIIMVANHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.741227
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9054227
• LogD (pH = 7.4): 2.9054227
• Log P: 2.905423
• 摩尔折射率: 107.4643 cm^3
• 极化性: 41.90932 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.8
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5