1-cyclopentyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 376867
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(CC(C(=O)NCc2cc(N3CCCC3)ccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-11-10-18(16-25(21)19-7-1-2-8-19)22(27)23-15-17-6-5-9-20(14-17)24-12-3-4-13-24/h5-6,9,14,18-19H,1-4,7-8,10-13,15-16H2,(H,23,27)
• InChIKey: DJCCHVBUALJHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.751493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3836195
• LogD (pH = 7.4): 2.4757268
• Log P: 2.4770372
• 摩尔折射率: 107.5558 cm^3
• 极化性: 41.159176 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.15
• LOG S: -5.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5