1-cyclopentyl-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 376813
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(CC(C(=O)N(Cc2c3c([nH]c2)ccc(c3)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C22H29N3O2/c1-15-7-9-20-19(11-15)17(12-23-20)13-24(2)22(27)16-8-10-21(26)25(14-16)18-5-3-4-6-18/h7,9,11-12,16,18,23H,3-6,8,10,13-14H2,1-2H3
• InChIKey: CVRCFAKJWFNFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.228947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7990549
• LogD (pH = 7.4): 2.7990553
• Log P: 2.7990553
• 摩尔折射率: 106.6106 cm^3
• 极化性: 42.196774 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.11
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4