1-{[(2-cyclopentyl-2-phenylethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 338158
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1CCN(CC(=O)NCC(c2ccccc2)C2CCCC2)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c22-21(26)18-10-12-24(13-11-18)15-20(25)23-14-19(17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H2,22,26)(H,23,25)
• InChIKey: FCRIFASFZDKZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-cyclopentyl-2-phenylethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(2-cyclopentyl-2-phenylethyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[(2-cyclopentyl-2-phenylethyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.647085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.059314657
• LogD (pH = 7.4): 1.5580999
• Log P: 1.8861606
• 摩尔折射率: 103.3843 cm^3
• 极化性: 40.436504 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7