1-(carbamoylmethyl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]piperidine-4-carboxamide

• ChemBase编号: 644145
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-17-6-4-14(5-7-17)12-16-2-1-3-18(16)23-20(26)15-8-10-24(11-9-15)13-19(22)25/h4-7,15-16,18H,1-3,8-13H2,(H2,22,25)(H,23,26)/t16-,18-/m0/s1
• InChIKey: HLLODZDOGMJOBE-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.044102907
• LogD (pH = 7.4): 1.5203191
• Log P: 1.7918035
• 摩尔折射率: 98.7929 cm^3
• 极化性: 38.265068 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: 1.76
• LOG S: -3.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6