1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 327484
• 分子式: C21H31ClFN3O
• 平均质量: 395.9417432
• 单一同位素质量: 395.21396853
• SMILES: c1(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)c(F)cccc1Cl
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C21H31ClFN3O/c1-15(2)24-21(27)16-6-12-26(13-7-16)17-8-10-25(11-9-17)14-18-19(22)4-3-5-20(18)23/h3-5,15-17H,6-14H2,1-2H3,(H,24,27)
• InChIKey: HNAYWJUYXNKOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(2-chloro-6-fluorobenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8057373
• LogD (pH = 7.4): 0.58673424
• Log P: 2.9514225
• 摩尔折射率: 109.3412 cm^3
• 极化性: 42.28522 Å^3
• 极化表面积: 35.58 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: 2.26
• LOG S: -3.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4