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

• ChemBase编号: 417503
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H35N3O3/c1-27-15-11-23-22(26)19-7-5-12-25(17-19)20-9-13-24(14-10-20)16-18-6-3-4-8-21(18)28-2/h3-4,6,8,19-20H,5,7,9-17H2,1-2H3,(H,23,26)
• InChIKey: YROBQDGMBJEYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.861168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2889092
• LogD (pH = 7.4): -1.3548342
• Log P: 1.3825535
• 摩尔折射率: 112.5053 cm^3
• 极化性: 43.962227 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8