[1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 601943
• 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(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H30N2O3/c1-19(2)10-11-23-18-16(7-4-8-17(18)22-3)13-20-9-5-6-15(12-20)14-21/h4,7-8,15,21H,5-6,9-14H2,1-3H3
• InChIKey: SPXWQGJXFYLOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.117522
• LogD (pH = 7.4): -0.6396466
• Log P: 1.4381616
• 摩尔折射率: 93.9897 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.51
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8