N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 519053
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N4O2/c1-19(29)25-22-6-4-20(5-7-22)18-26-14-10-23(11-15-26)27-16-8-21(9-17-27)24(30)28-12-2-3-13-28/h4-7,21,23H,2-3,8-18H2,1H3,(H,25,29)
• InChIKey: WENLYDLZHFDKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5802248
• LogD (pH = 7.4): -1.2274107
• Log P: 1.2984767
• 摩尔折射率: 122.4533 cm^3
• 极化性: 46.745197 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.82
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5