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

• ChemBase编号: 556467
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCC(CC3)(c3cnccc3)O)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C30H36N4O2/c1-22-5-10-28(23(2)20-22)29(35)32-25-6-8-26(9-7-25)33-16-11-27(12-17-33)34-18-13-30(36,14-19-34)24-4-3-15-31-21-24/h3-10,15,20-21,27,36H,11-14,16-19H2,1-2H3,(H,32,35)
• InChIKey: SCIULNUZEPORLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.75795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7965472
• LogD (pH = 7.4): 2.4566207
• Log P: 3.9754524
• 摩尔折射率: 147.6232 cm^3
• 极化性: 55.41097 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 2.91
• LOG S: -6.93
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5