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

• ChemBase编号: 470865
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(nn(c1)C)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-19-24(17-28(2)27-19)18-29-14-6-7-20(16-29)15-26-25(30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-13,17,20H,6-7,14-16,18H2,1-2H3,(H,26,30)
• InChIKey: AIUFAJBJLXMSFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73405397
• LogD (pH = 7.4): 2.5012984
• Log P: 3.5074544
• 摩尔折射率: 133.4471 cm^3
• 极化性: 47.763935 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.55
• LOG S: -5.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6