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

• ChemBase编号: 463280
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13-12-22(7-6-19(13,24)16-4-8-25-9-5-16)18(23)15-10-20-17(21-11-15)14-2-3-14/h10-11,13-14,16,24H,2-9,12H2,1H3/t13-,19+/m1/s1
• InChIKey: ROBHZVVMBLMITI-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-cyclopropyl-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): 0.48930368
• LogD (pH = 7.4): 0.4893103
• Log P: 0.48931044
• 摩尔折射率: 94.9415 cm^3
• 极化性: 36.236294 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: -0.44
• LOG S: -2.65
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3