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

• ChemBase编号: 819204
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN(CCc3ncccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C)CCc1ccccn1
• InChI: InChI=1S/C27H35N5O2/c1-21-17-26(31(3)29-21)27(33)32-15-6-7-23(19-32)20-34-25-11-9-22(10-12-25)18-30(2)16-13-24-8-4-5-14-28-24/h4-5,8-12,14,17,23H,6-7,13,15-16,18-20H2,1-3H3
• InChIKey: DIDXLPZWKYQUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48653126
• LogD (pH = 7.4): 1.1551869
• Log P: 2.6715205
• 摩尔折射率: 146.1812 cm^3
• 极化性: 51.5986 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -5.5
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9