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

• ChemBase编号: 567751
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCCO)CC1
• Canonical SMILES: OCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-5-2-3-6-20(18)17-24-12-9-21(10-13-24)25-14-7-19(8-15-25)22(27)23-11-4-16-26/h2-3,5-6,19,21,26H,4,7-17H2,1H3,(H,23,27)
• InChIKey: APYBUXWHRSNEFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.635155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9992073
• LogD (pH = 7.4): -1.5140909
• Log P: 1.314572
• 摩尔折射率: 111.3515 cm^3
• 极化性: 43.14221 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.13
• LOG S: -2.09
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7