N-methyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}aniline

• ChemBase编号: 667166
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c1-20-18-8-3-2-7-17(18)19(23)22-10-5-4-6-16(22)9-11-21-12-14-24-15-13-21/h2-3,7-8,16,20H,4-6,9-15H2,1H3
• InChIKey: GXKCRDZYQYMYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N-methyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}aniline
• 别名: N-methyl-2-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5527498
• LogD (pH = 7.4): 1.9859644
• Log P: 2.1642535
• 摩尔折射率: 98.8948 cm^3
• 极化性: 37.159637 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5