(3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 405605
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-10-12-3-5-20(9-14(12)22)16(23)13-7-18-15(19-8-13)11-2-1-4-17-6-11/h1-2,4,6-8,12,14,21-22H,3,5,9-10H2/t12-,14-/m1/s1
• InChIKey: MAIJAHSFIVACNG-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8316943
• LogD (pH = 7.4): -0.82348543
• Log P: -0.82337946
• 摩尔折射率: 94.6533 cm^3
• 极化性: 32.344803 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.15
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3