N-[1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 326103
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H29N5O/c1-21-6-2-3-10-26(21)23-8-4-7-22(18-23)20-32-16-12-25(13-17-32)33-27(11-15-30-33)31-28(34)24-9-5-14-29-19-24/h2-11,14-15,18-19,25H,12-13,16-17,20H2,1H3,(H,31,34)
• InChIKey: SHQXXYUJUZIXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1381764
• LogD (pH = 7.4): 2.7884312
• Log P: 4.276535
• 摩尔折射率: 147.8324 cm^3
• 极化性: 52.96699 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6