N-(oxolan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 617719
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1COCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c25-20(15-3-4-19(22-12-15)23-16-7-11-26-14-16)24-9-5-17(6-10-24)27-18-2-1-8-21-13-18/h1-4,8,12-13,16-17H,5-7,9-11,14H2,(H,22,23)
• InChIKey: XVUTZHXAMFRDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(oxolan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}-N-(tetrahydrofuran-3-yl)pyridin-2-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.2735973
• LogD (pH = 7.4): 0.45395243
• Log P: 0.4565666
• 摩尔折射率: 102.7176 cm^3
• 极化性: 38.606358 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.267708
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 0.67
• LOG S: -2.46
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5