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

• ChemBase编号: 405744
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)NCCc1ccccc1
• InChI: InChI=1S/C19H29N3O/c23-19(21-13-8-16-5-2-1-3-6-16)17-7-4-14-22(15-17)18-9-11-20-12-10-18/h1-3,5-6,17-18,20H,4,7-15H2,(H,21,23)
• InChIKey: BSSAYCLLWIDTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.110392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3088484
• LogD (pH = 7.4): -2.1393924
• Log P: 1.4928136
• 摩尔折射率: 94.4589 cm^3
• 极化性: 37.087334 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.97
• LOG S: -3.18
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5