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

• ChemBase编号: 374975
• 分子式: C23H43N3O2
• 平均质量: 393.60642
• 单一同位素质量: 393.33552763
• SMILES: N(C(=O)CCC1(CC1)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCC1(C)CC1)CC1CCCN1CC
• InChI: InChI=1S/C23H43N3O2/c1-4-25-13-5-6-21(25)19-26(22(27)7-10-23(2)11-12-23)18-20-8-14-24(15-9-20)16-17-28-3/h20-21H,4-19H2,1-3H3
• InChIKey: NKHAVEVPKAGEHO-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-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methylcyclopropyl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1-methylcyclopropyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7681565
• LogD (pH = 7.4): -0.42090866
• Log P: 2.4115257
• 摩尔折射率: 116.6012 cm^3
• 极化性: 45.86055 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -1.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9