2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 319911
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(CC(C(=O)c2ccccc2)CCC1)C1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C31H36N4O2/c36-30(33-22-27-10-4-5-17-32-27)21-24-11-13-28(14-12-24)34-19-15-29(16-20-34)35-18-6-9-26(23-35)31(37)25-7-2-1-3-8-25/h1-5,7-8,10-14,17,26,29H,6,9,15-16,18-23H2,(H,33,36)
• InChIKey: MLZYXRBODCSFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[4-(3-benzoyl-1,4'-bipiperidin-1'-yl)phenyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.292124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58383197
• LogD (pH = 7.4): 2.259219
• Log P: 3.7341073
• 摩尔折射率: 147.9427 cm^3
• 极化性: 56.88083 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8