[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 336271
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O3/c23-20(17-3-1-2-8-21-17)16-6-9-22(10-7-16)14-15-4-5-18-19(13-15)25-12-11-24-18/h1-5,8,13,16,20,23H,6-7,9-12,14H2
• InChIKey: ZQKBJCZCOPFLKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.630287 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.552054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44578978
• LogD (pH = 7.4): 1.3422643
• Log P: 2.0066643
• 摩尔折射率: 95.7792 cm^3

Provided by Chembridge

• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.59