1-(1-pentanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 488224
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CCCC)CC1
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-2-3-11-23(28)26-17-13-22(14-18-26)27-16-7-10-21(19-27)24(29)25-15-12-20-8-5-4-6-9-20/h4-6,8-9,21-22H,2-3,7,10-19H2,1H3,(H,25,29)
• InChIKey: BOBWYRRFZAHLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-pentanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-pentanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-pentanoyl-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69655716
• LogD (pH = 7.4): 0.57655483
• Log P: 2.692429
• 摩尔折射率: 117.8537 cm^3
• 极化性: 45.9659 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8