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

• ChemBase编号: 506466
• 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(c2ncccc2)O)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C24H28N4O3/c1-27-15-19(23(26-27)18-5-6-21-22(14-18)31-13-12-30-21)16-28-10-7-17(8-11-28)24(29)20-4-2-3-9-25-20/h2-6,9,14-15,17,24,29H,7-8,10-13,16H2,1H3
• InChIKey: LSELYPIFLBYAGM-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-2-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-2-yl)methanol
• 别名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3933698
• LogD (pH = 7.4): 1.3958994
• Log P: 2.4676
• 摩尔折射率: 129.4468 cm^3
• 极化性: 47.149036 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: -4.4
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5