1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase编号: 317523
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2c(CNCc3cc4c(OCCO4)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c24-17-4-2-8-23(14-17)20-16(3-1-7-22-20)13-21-12-15-5-6-18-19(11-15)26-10-9-25-18/h1,3,5-7,11,17,21,24H,2,4,8-10,12-14H2
• InChIKey: QCXKVBHXCLJSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-2-pyridinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6097525
• LogD (pH = 7.4): 1.1569713
• Log P: 2.0294917
• 摩尔折射率: 100.9647 cm^3
• 极化性: 38.77219 Å^3
• 极化表面积: 66.85 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.36
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5