(2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide

• ChemBase编号: 862617
• 分子式: C22H41N3O2
• 平均质量: 379.57984
• 单一同位素质量: 379.31987757
• SMILES: N(C(=O)/C=C/C(C)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)/C=C/C(C)C)CC1CCCN1CC
• InChI: InChI=1S/C22H41N3O2/c1-5-24-12-6-7-21(24)18-25(22(26)9-8-19(2)3)17-20-10-13-23(14-11-20)15-16-27-4/h8-9,19-21H,5-7,10-18H2,1-4H3/b9-8+
• InChIKey: ADKGLTNAVQDMNV-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide
• IUPAC传统名: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide
• 别名: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-methyl-2-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6444628
• LogD (pH = 7.4): -0.318645
• Log P: 2.5730278
• 摩尔折射率: 115.0216 cm^3
• 极化性: 44.509632 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7