1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-methylpiperidin-3-ol

• ChemBase编号: 576132
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CC(O)(CCC1)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C18H30N2O3/c1-18(21)9-6-10-20(14-18)13-15-7-5-8-16(22-4)17(15)23-12-11-19(2)3/h5,7-8,21H,6,9-14H2,1-4H3
• InChIKey: WWMGKMQJSGFNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-methylpiperidin-3-ol
• IUPAC传统名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-methylpiperidin-3-ol
• 别名: 1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-3-methylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.686573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8419669
• LogD (pH = 7.4): -0.36972657
• Log P: 1.6739838
• 摩尔折射率: 93.6879 cm^3
• 极化性: 36.72022 Å^3
• 极化表面积: 45.17 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: 1.5
• LOG S: -1.82
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7