4-[2-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine

• ChemBase编号: 515053
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nnn(c1)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c28-21(20-17-26(24-23-20)12-11-25-13-15-29-16-14-25)27-10-4-2-6-19(27)8-7-18-5-1-3-9-22-18/h1,3,5,9,17,19H,2,4,6-8,10-16H2
• InChIKey: GRBUPLYKIIZCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethyl]morpholine
• 别名: 4-{2-[4-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5383818
• LogD (pH = 7.4): 1.487084
• Log P: 1.5282966
• 摩尔折射率: 122.1119 cm^3
• 极化性: 42.4366 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.11
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7