3-[(3R,4S)-4-(dimethylamino)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 747703
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(ncc(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)cn1)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-22(2)18-5-6-23(15-17(18)4-3-9-25)14-16-12-20-19(21-13-16)24-7-10-26-11-8-24/h12-13,17-18,25H,3-11,14-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FTVLTHIVGPGSDF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9999204
• LogD (pH = 7.4): -2.37013
• Log P: 0.5180501
• 摩尔折射率: 105.7123 cm^3
• 极化性: 40.20778 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.8
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7