4-phenyl-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 819360
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1[nH]c(cc1CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C26H32N4O/c1-19(2)25-15-24(28-29-25)18-30-14-6-7-20(17-30)16-27-26(31)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-13,15,19-20H,6-7,14,16-18H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: ONDAFLVISSPMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.110742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6415455
• LogD (pH = 7.4): 4.1756945
• Log P: 4.4209366
• 摩尔折射率: 127.2627 cm^3
• 极化性: 49.695114 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.27
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6