1-(3-hydroxy-2,2-dimethylpropyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 849423
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(CC(CO)(C)C)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C24H32N2O3/c1-24(2,17-27)16-26-12-10-18(11-13-26)23(28)25-21-8-4-6-19(14-21)20-7-5-9-22(15-20)29-3/h4-9,14-15,18,27H,10-13,16-17H2,1-3H3,(H,25,28)
• InChIKey: LPXXIGDTPVAXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-2,2-dimethylpropyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-hydroxy-2,2-dimethylpropyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-hydroxy-2,2-dimethylpropyl)-N-(3'-methoxy-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.858963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24565609
• LogD (pH = 7.4): 1.7439198
• Log P: 3.5286689
• 摩尔折射率: 118.1637 cm^3
• 极化性: 46.691097 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6