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

• ChemBase编号: 724517
• 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)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-5-3-4-6-20(18)17-24-12-9-21(10-13-24)25-14-7-19(8-15-25)22(26)23-11-16-27-2/h3-6,19,21H,7-17H2,1-2H3,(H,23,26)
• InChIKey: ZDUZSEXJAOEZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4160404
• LogD (pH = 7.4): -0.9309241
• Log P: 1.8977387
• 摩尔折射率: 111.2373 cm^3
• 极化性: 43.21582 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
• Acid pKa: 15.854111

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7