2-methyl-6-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 844829
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc3c(cc2C)OCCO3)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-18-19(26-8-7-25-18)10-16(13)12-23-5-3-15(4-6-23)17-11-20(24)22-14(2)21-17/h9-11,15H,3-8,12H2,1-2H3,(H,21,22,24)
• InChIKey: VPVAMOCHSFIBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.694736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43559238
• LogD (pH = 7.4): 2.2268348
• Log P: 3.1865144
• 摩尔折射率: 100.5701 cm^3
• 极化性: 38.345478 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.55
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3