(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase编号: 864109
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C24H28N4O3/c1-27-15-20(23(26-27)18-4-5-21-22(13-18)31-12-11-30-21)16-28-9-6-17(7-10-28)24(29)19-3-2-8-25-14-19/h2-5,8,13-15,17,24,29H,6-7,9-12,16H2,1H3
• InChIKey: ZHGQKQQNXBEIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67824453
• LogD (pH = 7.4): 1.1067694
• Log P: 2.233939
• 摩尔折射率: 129.8939 cm^3
• 极化性: 47.147827 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.2
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5