N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 509144
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: N(C(=O)Cc1cn(cc1)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1ccn(c1)C)CC1CCCN1CC
• InChI: InChI=1S/C23H40N4O2/c1-4-26-10-5-6-22(26)19-27(23(28)16-21-7-11-24(2)17-21)18-20-8-12-25(13-9-20)14-15-29-3/h7,11,17,20,22H,4-6,8-10,12-16,18-19H2,1-3H3
• InChIKey: YQKATMYMORUUFE-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}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3496323
• LogD (pH = 7.4): -1.005748
• Log P: 1.8364122
• 摩尔折射率: 119.9282 cm^3
• 极化性: 46.439777 Å^3
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.39
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 8