2-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 427432
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nccc1)Cc1ccc(CN2CC(C(=O)c3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H24N4O/c27-22(21-6-1-2-11-23-21)20-5-3-13-25(17-20)15-18-7-9-19(10-8-18)16-26-14-4-12-24-26/h1-2,4,6-12,14,20H,3,5,13,15-17H2
• InChIKey: YOCGXXVXRQIVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carbonyl)pyridine
• 别名: {1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68012047
• LogD (pH = 7.4): 2.4509428
• Log P: 3.2184107
• 摩尔折射率: 117.6328 cm^3
• 极化性: 40.93788 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6