N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)propanamide

• ChemBase编号: 790635
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: N(C(=O)CCc1ncccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1ccccn1)CC1CCCN1CC
• InChI: InChI=1S/C24H40N4O2/c1-3-27-14-6-8-23(27)20-28(24(29)10-9-22-7-4-5-13-25-22)19-21-11-15-26(16-12-21)17-18-30-2/h4-5,7,13,21,23H,3,6,8-12,14-20H2,1-2H3
• InChIKey: GBAFARRZAMVDRM-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}-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5921764
• LogD (pH = 7.4): -1.1993853
• Log P: 1.6336643
• 摩尔折射率: 122.293 cm^3
• 极化性: 47.917816 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.34
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9