(3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 384571
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)CC)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C16H26N2O/c1-4-13-6-7-15(17-10-13)12-18-9-8-16(3,19)14(5-2)11-18/h6-7,10,14,19H,4-5,8-9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: BEGBHSSIHWNHRX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15458141
• LogD (pH = 7.4): 1.6012541
• Log P: 2.2589605
• 摩尔折射率: 78.9437 cm^3
• 极化性: 31.035 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -0.49
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4