N-[4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 380018
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(C2CCN(CC2)CC(C)C)CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)14-24-11-8-20(9-12-24)21-10-13-25(16-21)15-19-4-6-22(7-5-19)23-18(3)26/h4-7,17,20-21H,8-16H2,1-3H3,(H,23,26)
• InChIKey: GWOPHXPJGFIIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6471481
• LogD (pH = 7.4): -1.417848
• Log P: 3.142118
• 摩尔折射率: 110.895 cm^3
• 极化性: 42.60689 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5