N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}but-2-ynamide

• ChemBase编号: 779846
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N(C(=O)C#CC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C#CC)CC1CCCN1CC
• InChI: InChI=1S/C20H35N3O2/c1-4-7-20(24)23(17-19-8-6-11-22(19)5-2)16-18-9-12-21(13-10-18)14-15-25-3/h18-19H,5-6,8-17H2,1-3H3
• InChIKey: LROZZALIVIZWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}but-2-ynamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}but-2-ynamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-butynamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0829163
• LogD (pH = 7.4): -0.67672443
• Log P: 1.9402577
• 摩尔折射率: 104.1919 cm^3
• 极化性: 39.963852 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -0.78
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7