N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 498233
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C30H31N5O2/c1-33(30(37)27-13-5-6-16-31-27)28(21-23-9-3-2-4-10-23)24-14-19-34(20-15-24)29(36)25-11-7-12-26(22-25)35-18-8-17-32-35/h2-13,16-18,22,24,28H,14-15,19-21H2,1H3
• InChIKey: QXPHPUHSRSMHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1665387
• LogD (pH = 7.4): 4.1666107
• Log P: 4.1666117
• 摩尔折射率: 145.0112 cm^3
• 极化性: 55.37619 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -6.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7