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

• ChemBase编号: 465488
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(CCCO)C)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H37N3O2/c1-24(13-6-18-27)23(28)21-9-5-14-26(19-21)22-11-16-25(17-12-22)15-10-20-7-3-2-4-8-20/h2-4,7-8,21-22,27H,5-6,9-19H2,1H3
• InChIKey: QJJLSCHERXMMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9673517
• LogD (pH = 7.4): -1.6080645
• Log P: 1.4693953
• 摩尔折射率: 115.808 cm^3
• 极化性: 44.988827 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8