(3S,4S)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 793367
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-2-23-22-24-12-18(13-25-22)21(28)26-10-9-19(20(27)14-26)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-13,19-20,27H,2,9-10,14H2,1H3,(H,23,24,25)/t19-,20+/m0/s1
• InChIKey: OHNCVMGHHKMFTC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.405161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1197288
• LogD (pH = 7.4): 2.1198149
• Log P: 2.119816
• 摩尔折射率: 111.0028 cm^3
• 极化性: 42.392666 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4