1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 722481
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-11-13-7-12(17)3-4-14(13)18-15(11)8-19-6-2-5-16(21,9-19)10-20/h3-4,7,18,20-21H,2,5-6,8-10H2,1H3
• InChIKey: PVOIIRVNPOYHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.574773
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7151275
• LogD (pH = 7.4): 1.0517935
• Log P: 2.060001
• 摩尔折射率: 85.0961 cm^3
• 极化性: 34.07942 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.05
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3