(3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 484741
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-13-12-23(8-7-20(13,25)16-5-9-26-10-6-16)19(24)17-11-21-18(15-3-4-15)22-14(17)2/h11,13,15-16,25H,3-10,12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: KHFZXQKGIYLUSC-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-methyl-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): 0.6899441
• LogD (pH = 7.4): 0.6900371
• Log P: 0.6900383
• 摩尔折射率: 99.533 cm^3
• 极化性: 37.995956 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: 0.03
• LOG S: -3.16
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3