N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 470480
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN(C1CCCC1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCN(C1CCCC1)C
• InChI: InChI=1S/C22H32FN3O2/c1-25(19-8-3-4-9-19)14-6-13-24-22(28)18-11-12-21(27)26(16-18)15-17-7-2-5-10-20(17)23/h2,5,7,10,18-19H,3-4,6,8-9,11-16H2,1H3,(H,24,28)
• InChIKey: CKXLTLMUQGTBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{3-[cyclopentyl(methyl)amino]propyl}-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2893041
• LogD (pH = 7.4): -0.52442837
• Log P: 2.1845021
• 摩尔折射率: 108.6871 cm^3
• 极化性: 41.937283 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8