2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 586585
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2O)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ncccc1O)CN1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c1-23-16(13-24-9-11-28-12-10-24)21-22-18(23)14-4-7-25(8-5-14)19(27)17-15(26)3-2-6-20-17/h2-3,6,14,26H,4-5,7-13H2,1H3
• InChIKey: SFEXRHHXCFYPJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5250716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.048178613
• LogD (pH = 7.4): -0.118336394
• Log P: 0.11943487
• 摩尔折射率: 105.6306 cm^3
• 极化性: 39.400642 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.37
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4