[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 736643
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H26N6O2/c26-12-17-11-24(10-16(17)9-23-6-2-1-3-7-23)19(27)15-4-5-18(20-8-15)25-13-21-22-14-25/h4-5,8,13-14,16-17,26H,1-3,6-7,9-12H2/t16-,17-/m1/s1
• InChIKey: BCSCZULTWWIBGK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(piperidin-1-ylmethyl)-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9693797
• LogD (pH = 7.4): -2.5387468
• Log P: -0.64465183
• 摩尔折射率: 115.2638 cm^3
• 极化性: 38.774548 Å^3
• 极化表面积: 87.38 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: -1.4
• LOG S: -2.02
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5