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

• ChemBase编号: 553583
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(C(=O)NCC2CCOCC2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C25H39N3O2/c29-25(26-19-22-11-17-30-18-12-22)23-7-4-13-28(20-23)24-9-15-27(16-10-24)14-8-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-20H2,(H,26,29)
• InChIKey: WHQAGXXUFBHUHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.956171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1210883
• LogD (pH = 7.4): -0.75567204
• Log P: 2.2976484
• 摩尔折射率: 123.0471 cm^3
• 极化性: 48.017574 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7