[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine

• ChemBase编号: 466159
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C(N(Cc2c(nn(c2)C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H35N5O2/c1-22-26(21-34(3)31-22)20-33(2)28(18-23-10-6-4-7-11-23)25-14-16-35(17-15-25)30(36)29-19-27(32-37-29)24-12-8-5-9-13-24/h4-13,19,21,25,28H,14-18,20H2,1-3H3
• InChIKey: ULTVPXSIKFKILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-{1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.07643
• LogD (pH = 7.4): 2.4392066
• Log P: 4.4328723
• 摩尔折射率: 158.4279 cm^3
• 极化性: 56.93271 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.54
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8