2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 546648
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H35N5O/c1-21-7-4-5-9-26(21)19-30-13-10-24(11-14-30)17-31(18-25-8-6-12-28-16-25)27(33)20-32-23(3)15-22(2)29-32/h4-9,12,15-16,24H,10-11,13-14,17-20H2,1-3H3
• InChIKey: GIWPNAQPAUZGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2847127
• LogD (pH = 7.4): 1.2732903
• Log P: 3.0825322
• 摩尔折射率: 144.7814 cm^3
• 极化性: 51.141678 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: 3.45
• LOG S: -4.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8