N-(2-fluoroethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 583533
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(CC(C(=O)NCCF)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: FCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H32FN3O/c22-11-12-23-21(26)19-7-4-13-25(17-19)20-9-15-24(16-10-20)14-8-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H,23,26)
• InChIKey: UUALUXQVRWPCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-fluoroethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-fluoroethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.057314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.341885
• LogD (pH = 7.4): -0.9764683
• Log P: 2.0768511
• 摩尔折射率: 104.3538 cm^3
• 极化性: 40.356365 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7