1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 353848
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cc(c(cc3)C)F)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H32FN3O2/c1-16-4-5-17(13-21(16)24)14-25-22(28)19-3-2-10-27(15-19)20-8-11-26(12-9-20)23(29)18-6-7-18/h4-5,13,18-20H,2-3,6-12,14-15H2,1H3,(H,25,28)
• InChIKey: ZACOAIAFBLVTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3-fluoro-4-methylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.960146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1417078
• LogD (pH = 7.4): 0.122601986
• Log P: 2.250014
• 摩尔折射率: 111.9266 cm^3
• 极化性: 42.978016 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5