{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 632210
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H35N5O/c1-4-24-19-26(31(3)29-24)27(33)32-16-12-23(13-17-32)25(18-21-8-6-5-7-9-21)30(2)20-22-10-14-28-15-11-22/h5-11,14-15,19,23,25H,4,12-13,16-18,20H2,1-3H3
• InChIKey: SLWZJMFLZAJOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: (1-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.102600954
• LogD (pH = 7.4): 1.291812
• Log P: 3.5181143
• 摩尔折射率: 144.6917 cm^3
• 极化性: 50.929836 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: 2.87
• LOG S: -4.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7