(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-4-ol

• ChemBase编号: 663831
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-4-17-16(11-20-13-21-17)18(23)22-8-7-19(24,14(2)12-22)15-5-9-25-10-6-15/h11,13-15,24H,3-10,12H2,1-2H3/t14-,19+/m1/s1
• InChIKey: VJJGCOGCMKCFJI-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7671252
• LogD (pH = 7.4): 0.767141
• Log P: 0.7671413
• 摩尔折射率: 96.7373 cm^3
• 极化性: 36.955753 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.11
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4