methyl({2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 554586
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C30H33N5O/c1-33(22-25-12-16-31-17-13-25)29(20-24-8-4-2-5-9-24)26-14-18-34(19-15-26)30(36)27-21-32-35(23-27)28-10-6-3-7-11-28/h2-13,16-17,21,23,26,29H,14-15,18-20,22H2,1H3
• InChIKey: KOKRRGLUIVCRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl({2-phenyl-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine
• 别名: N-methyl-2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0087413
• LogD (pH = 7.4): 2.1978643
• Log P: 4.4241657
• 摩尔折射率: 145.0541 cm^3
• 极化性: 55.86386 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8