1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 724390
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(NCC1(c2c(F)cccc2)CCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c21-17-6-2-1-5-16(17)20(9-3-4-10-20)14-23-19(26)15-7-11-24(12-8-15)13-18(22)25/h1-2,5-6,15H,3-4,7-14H2,(H2,22,25)(H,23,26)
• InChIKey: KTHKFAJAXRQSIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16063054
• LogD (pH = 7.4): 1.4037911
• Log P: 1.6752756
• 摩尔折射率: 98.8492 cm^3
• 极化性: 38.263885 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6