N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 455661
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1c(n[nH]c1C)CNc1ncc(C(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1n[nH]c(n1)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H23N7O2/c1-14-24-19(26-25-14)13-23-18-5-4-15(11-22-18)20(28)27-9-6-16(7-10-27)29-17-3-2-8-21-12-17/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,23)(H,24,25,26)
• InChIKey: RXSDKRYKVJMBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045545
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45764947
• LogD (pH = 7.4): 0.62603563
• Log P: 0.63803506
• 摩尔折射率: 110.533 cm^3
• 极化性: 40.41623 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.53
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 6