1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 344750
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)NCC2(c3c(F)cccc3)CCCC2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c21-17-8-2-1-7-16(17)20(9-3-4-10-20)14-23-19(26)15-6-5-11-24(12-15)13-18(22)25/h1-2,7-8,15H,3-6,9-14H2,(H2,22,25)(H,23,26)
• InChIKey: CTYIILRXMLXYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.08

JChem

• 摩尔折射率: 98.6952 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
• Acid pKa: 15.067162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26562464
• LogD (pH = 7.4): 1.4123262
• Log P: 1.8311831