3-(hydroxymethyl)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-3-ol

• ChemBase编号: 550868
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C19H27N3O4/c1-25-17-5-2-4-16(12-22-8-3-6-19(24,13-22)14-23)18(17)26-11-10-21-9-7-20-15-21/h2,4-5,7,9,15,23-24H,3,6,8,10-14H2,1H3
• InChIKey: HTDFNNIADZLAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.192433
• LogD (pH = 7.4): -0.023952039
• Log P: 0.5153562
• 摩尔折射率: 99.153 cm^3
• 极化性: 38.47431 Å^3
• 极化表面积: 79.98 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -0.84
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 8