N-[1-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 583863
• 分子式: C30H32FN5O
• 平均质量: 497.6063832
• 单一同位素质量: 497.25908889
• SMILES: n1(ncc(c1)CN1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C30H32FN5O/c1-34(30(37)28-9-5-6-16-32-28)29(19-23-7-3-2-4-8-23)25-14-17-35(18-15-25)21-24-20-33-36(22-24)27-12-10-26(31)11-13-27/h2-13,16,20,22,25,29H,14-15,17-19,21H2,1H3
• InChIKey: CBYLJIORBRKAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[1-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• 别名: N-[1-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-2-phenylethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3816423
• LogD (pH = 7.4): 4.154231
• Log P: 4.952718
• 摩尔折射率: 144.8985 cm^3
• 极化性: 55.554905 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 4.24
• LOG S: -6.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8