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

• ChemBase编号: 326937
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(c2cnccc2)(CCN(Cc2cc3c(cc2C)OCCO3)CC1)O
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-15-11-18-19(25-10-9-24-18)12-16(15)14-22-7-4-20(23,5-8-22)17-3-2-6-21-13-17/h2-3,6,11-13,23H,4-5,7-10,14H2,1H3
• InChIKey: YXPRQAWWOQSMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87308395
• LogD (pH = 7.4): 0.92147857
• Log P: 1.6898255
• 摩尔折射率: 96.6689 cm^3
• 极化性: 37.551323 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.42
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3