(3R,4R)-1-(1-ethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 356775
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C17H22N2O3/c1-2-18-7-5-12-9-13(3-4-15(12)18)17(22)19-8-6-14(11-20)16(21)10-19/h3-5,7,9,14,16,20-21H,2,6,8,10-11H2,1H3/t14-,16+/m1/s1
• InChIKey: UYRHHYHNPBBLKD-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-ethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1-ethylindole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-ethyl-1H-indol-5-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6957976
• LogD (pH = 7.4): 0.6957977
• Log P: 0.69579774
• 摩尔折射率: 85.4666 cm^3
• 极化性: 33.52151 Å^3
• 极化表面积: 65.7 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: 2
• Log P: -0.1
• LOG S: -2.63
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3