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

• ChemBase编号: 722202
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(ncc(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)cn1)c1ncccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H29N5O/c1-24(2)19-8-10-25(15-17(19)6-5-11-26)14-16-12-22-20(23-13-16)18-7-3-4-9-21-18/h3-4,7,9,12-13,17,19,26H,5-6,8,10-11,14-15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: CIDNIPXDCIXYQT-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-pyridin-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4715536
• LogD (pH = 7.4): -1.5270073
• Log P: 1.4329753
• 摩尔折射率: 115.1454 cm^3
• 极化性: 41.13694 Å^3
• 极化表面积: 65.38 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: 0.65
• LOG S: -1.34
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7