N-({1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 688547
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C27H32N4O2/c1-19-25(20(2)30-29-19)14-15-26(32)31-16-6-7-21(18-31)17-28-27(33)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,21H,6-7,14-18H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: DAGMGLWMPMRAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.73207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3612423
• LogD (pH = 7.4): 3.3646262
• Log P: 3.3646696
• 摩尔折射率: 132.3623 cm^3
• 极化性: 51.098343 Å^3
• 极化表面积: 78.09 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: 2.43
• LOG S: -6.86
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7