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

• ChemBase编号: 649545
• 分子式: C32H39N3O2
• 平均质量: 497.67096
• 单一同位素质量: 497.3042275
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCC(C(c4ccccc4)O)CC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C32H39N3O2/c1-23-8-13-30(24(2)22-23)32(37)33-27-9-11-28(12-10-27)35-20-16-29(17-21-35)34-18-14-26(15-19-34)31(36)25-6-4-3-5-7-25/h3-13,22,26,29,31,36H,14-21H2,1-2H3,(H,33,37)
• InChIKey: UXTSXQZXYVWRQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4182446
• LogD (pH = 7.4): 3.7539783
• Log P: 5.789724
• 摩尔折射率: 154.3787 cm^3
• 极化性: 58.17372 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.81
• LOG S: -7.49
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6