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

• ChemBase编号: 576071
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-22-11-17-29-18-12-22)21-7-4-13-27(19-21)23-9-15-26(16-10-23)14-8-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: GHPWFJHPUWWDBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.574214
• LogD (pH = 7.4): -1.1544847
• Log P: 1.8370476
• 摩尔折射率: 118.2291 cm^3
• 极化性: 46.173702 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6