(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 628945
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-23-18-19-7-12(8-20-18)9-21-5-4-14(15(22)10-21)13-2-3-16-17(6-13)25-11-24-16/h2-3,6-8,14-15,22H,4-5,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: JKGCLLHDLDHXIM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.470685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.49159735
• LogD (pH = 7.4): 1.1053758
• Log P: 1.4097198
• 摩尔折射率: 91.5112 cm^3
• 极化性: 35.53436 Å^3
• 极化表面积: 76.94 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.12
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 4