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

• ChemBase编号: 830227
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnc(nc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cnc(nc1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-19-7-13(8-20-12)9-21-5-4-15(16(22)10-21)14-2-3-17-18(6-14)24-11-23-17/h2-3,6-8,15-16,22H,4-5,9-11H2,1H3/t15-,16+/m0/s1
• InChIKey: IUWOTWYWRVQYBI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66386706
• LogD (pH = 7.4): 1.0250903
• Log P: 1.4556892
• 摩尔折射率: 89.7264 cm^3
• 极化性: 34.753624 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -0.78
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3