N-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-2-carboxamide

• ChemBase编号: 393086
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ccc(cc1)OCCN1CCOCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-21-20(24)19-4-2-3-9-23(19)16-17-5-7-18(8-6-17)26-15-12-22-10-13-25-14-11-22/h5-8,19H,2-4,9-16H2,1H3,(H,21,24)
• InChIKey: MLJNRTAEIGTNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-2-carboxamide
• 别名: N-methyl-1-[4-(2-morpholin-4-ylethoxy)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.693485
• LogD (pH = 7.4): 1.0701166
• Log P: 1.5141546
• 摩尔折射率: 102.8483 cm^3
• 极化性: 40.278587 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.19
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7