{1-[(3-chloro-1H-indol-2-yl)methyl]-3-methylpiperidin-3-yl}methanol

• ChemBase编号: 667960
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C16H21ClN2O/c1-16(11-20)7-4-8-19(10-16)9-14-15(17)12-5-2-3-6-13(12)18-14/h2-3,5-6,18,20H,4,7-11H2,1H3
• InChIKey: UADSUPDYJALINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloro-1H-indol-2-yl)methyl]-3-methylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-chloro-1H-indol-2-yl)methyl]-3-methylpiperidin-3-yl}methanol
• 别名: {1-[(3-chloro-1H-indol-2-yl)methyl]-3-methylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.162212
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.72005343
• LogD (pH = 7.4): 2.4092932
• Log P: 2.850019
• 摩尔折射率: 83.1559 cm^3
• 极化性: 33.576084 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.55
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3