(3R,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 792795
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)COC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-14-11-21(12-15-9-19-17(13-23-2)20-10-15)6-5-18(14,22)16-3-7-24-8-4-16/h9-10,14,16,22H,3-8,11-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: FQDYWRGIVRJXRH-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1145093
• LogD (pH = 7.4): -0.3632317
• Log P: 0.227678
• 摩尔折射率: 93.6666 cm^3
• 极化性: 36.39569 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -0.14
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5