{1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 363328
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccc(c1OC)OC)CC=C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-15(2)6-9-19(14-22)8-5-11-21(13-19)12-16-18(24-4)17(23-3)7-10-20-16/h6-7,10,22H,5,8-9,11-14H2,1-4H3
• InChIKey: GQAJTGQXUBIIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6133701
• LogD (pH = 7.4): 1.878434
• Log P: 1.9908137
• 摩尔折射率: 96.836 cm^3
• 极化性: 37.736546 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.09
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7