1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 368963
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1C)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-18-7-4-8-20(13-18)21-9-5-11-24(14-21)27-25(30)22-10-6-12-29(16-22)17-23-15-26-28(3)19(23)2/h4-5,7-9,11,13-15,22H,6,10,12,16-17H2,1-3H3,(H,27,30)
• InChIKey: GNIWCZHOCZRCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4541432
• LogD (pH = 7.4): 3.197072
• Log P: 4.3660307
• 摩尔折射率: 135.3364 cm^3
• 极化性: 47.898045 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.53
• LOG S: -6.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5