N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 346083
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O2/c1-4-15-31-20(2)23(17-28-31)19-30-16-7-8-22(18-30)27(32)29-26-10-6-5-9-25(26)21-11-13-24(33-3)14-12-21/h5-6,9-14,17,22H,4,7-8,15-16,18-19H2,1-3H3,(H,29,32)
• InChIKey: DYQBWWMEEZQGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.631013
• LogD (pH = 7.4): 3.3654392
• Log P: 4.5742683
• 摩尔折射率: 146.031 cm^3
• 极化性: 52.313908 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5