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

• ChemBase编号: 752689
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N(C(=O)CCCc1ccccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCc1ccccc1)CC1CCCN1CC
• InChI: InChI=1S/C26H43N3O2/c1-3-28-16-8-12-25(28)22-29(21-24-14-17-27(18-15-24)19-20-31-2)26(30)13-7-11-23-9-5-4-6-10-23/h4-6,9-10,24-25H,3,7-8,11-22H2,1-2H3
• InChIKey: DYLRWOUTTURCSH-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}-4-phenylbutanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-phenylbutanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-phenylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7576923
• LogD (pH = 7.4): 0.589555
• Log P: 3.4219894
• 摩尔折射率: 129.4747 cm^3
• 极化性: 50.673504 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10