(3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 860012
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)nc(ccn1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nccc(n1)C
• InChI: InChI=1S/C20H21N3O/c1-14-8-10-21-20(22-14)23-11-9-18(19(24)13-23)17-7-6-15-4-2-3-5-16(15)12-17/h2-8,10,12,18-19,24H,9,11,13H2,1H3/t18-,19+/m0/s1
• InChIKey: VJHPNGOVNYZOLN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(4-methylpyrimidin-2-yl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.445401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2145379
• LogD (pH = 7.4): 3.2314317
• Log P: 3.2316515
• 摩尔折射率: 96.2087 cm^3
• 极化性: 37.593285 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.89
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2