3-methyl-N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 452047
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H32N4O/c1-20(2)18-26(31)28-25-12-15-27-30(25)24-13-16-29(17-14-24)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-12,15,20,24H,13-14,16-19H2,1-2H3,(H,28,31)
• InChIKey: NTDNOKIFNWOFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: N-{1-[1-(4-biphenylylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4712698
• LogD (pH = 7.4): 3.146585
• Log P: 4.5587354
• 摩尔折射率: 138.0541 cm^3
• 极化性: 49.908432 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6