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

• ChemBase编号: 558542
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-26-15-18(16-27-11-5-3-7-20(27)19-6-2-4-10-24-19)23(25-26)17-8-9-21-22(14-17)29-13-12-28-21/h2,4,6,8-10,14-15,20H,3,5,7,11-13,16H2,1H3
• InChIKey: TUIHDUCFYHNNOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4658786
• LogD (pH = 7.4): 3.1351945
• Log P: 3.539306
• 摩尔折射率: 123.0465 cm^3
• 极化性: 44.701897 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.92
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4