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

• ChemBase编号: 788994
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(CCO)C)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(16-17-26)22(27)20-8-5-12-25(18-20)21-10-14-24(15-11-21)13-9-19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3
• InChIKey: QNKIPWZZAOGPCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0273113
• LogD (pH = 7.4): -1.668024
• Log P: 1.4094355
• 摩尔折射率: 110.9426 cm^3
• 极化性: 43.145054 Å^3
• 极化表面积: 47.02 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: 2.12
• LOG S: -3.73
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7