(3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 700358
• 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)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-10-13-6-12(17)2-3-14(13)18-15(10)7-19-5-4-11(9-20)16(21)8-19/h2-3,6,11,16,18,20-21H,4-5,7-9H2,1H3/t11-,16+/m1/s1
• InChIKey: GIMPMFHXIQNCIO-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.448424
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.84564894
• LogD (pH = 7.4): 0.9284794
• Log P: 1.7961853
• 摩尔折射率: 85.2157 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: 1.71
• LOG S: -1.9
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3