4-(4-methyl-1H-pyrazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine

• ChemBase编号: 725653
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-13-21-22-19(14)15-6-9-23(10-7-15)20(24)17-8-11-25-18-5-3-2-4-16(18)12-17/h2-5,13,15,17H,6-12H2,1H3,(H,21,22)
• InChIKey: KPTBRKMARYOLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8263483
• LogD (pH = 7.4): 2.826431
• Log P: 2.8264322
• 摩尔折射率: 98.0046 cm^3
• 极化性: 37.33402 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2