(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 847267
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)17-20-8-4-16(21-17)18(23)22-9-7-19(24,14(3)12-22)15-5-10-25-11-6-15/h4,8,13-15,24H,5-7,9-12H2,1-3H3/t14-,19+/m1/s1
• InChIKey: MMNIMFPQBWQQMQ-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3468479
• LogD (pH = 7.4): 1.3468577
• Log P: 1.3468579
• 摩尔折射率: 96.3717 cm^3
• 极化性: 36.960094 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3