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

• ChemBase编号: 535687
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(N(c2ccccc2)C)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C27H35N5O/c1-21(2)19-27(33)29-26-13-16-28-32(26)25-14-17-31(18-15-25)20-22-9-11-24(12-10-22)30(3)23-7-5-4-6-8-23/h4-13,16,21,25H,14-15,17-20H2,1-3H3,(H,29,33)
• InChIKey: DPSCAIOXHUOKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.3
• 极化表面积: 53.4 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.519823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5845102
• LogD (pH = 7.4): 3.3035324
• Log P: 4.575112
• 摩尔折射率: 146.3008 cm^3
• 极化性: 51.490376 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8