(3S,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 763180
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-22-11-18(12-23-14)21(26)24-9-8-19(20(25)13-24)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10-12,19-20,25H,8-9,13H2,1H3/t19-,20+/m0/s1
• InChIKey: VVCXXWFRXBXQNI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2-methylpyrimidin-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 66.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.461481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0863078
• LogD (pH = 7.4): 2.0863256
• Log P: 2.086326
• 摩尔折射率: 100.7388 cm^3
• 极化性: 39.33964 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2