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

• ChemBase编号: 725732
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2CCN(CC2)CCc2ccccc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-19-23-7-4-18-29-23)21-9-16-27(17-10-21)22-11-14-26(15-12-22)13-8-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: OCFDANAKTIQXDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2082736
• LogD (pH = 7.4): -0.6985822
• Log P: 2.1385431
• 摩尔折射率: 118.1623 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7