N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 476751
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCC(CC2)(c2ncccc2)O)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)(O)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-30(14-6-10-25-8-2-1-3-9-25)33-26-11-7-12-28(24-26)34-20-15-27(16-21-34)35-22-17-31(37,18-23-35)29-13-4-5-19-32-29/h1-5,7-9,11-13,19,24,27,37H,6,10,14-18,20-23H2,(H,33,36)
• InChIKey: YQKPOVOZHLHMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-{3-[4-hydroxy-4-(2-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.29455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0784358
• LogD (pH = 7.4): 2.7377481
• Log P: 4.2037625
• 摩尔折射率: 150.4222 cm^3
• 极化性: 57.438763 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 3.07
• LOG S: -7.6
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8