4-[2-(3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 615140
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(OCCN3CCOCC3)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-16-21-20(23-22-16)19-6-3-7-25(19)15-17-4-2-5-18(14-17)27-13-10-24-8-11-26-12-9-24/h2,4-5,14,19H,3,6-13,15H2,1H3,(H,21,22,23)
• InChIKey: SXSLRUGWBRZVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-[2-(3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 8.374459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3072589
• LogD (pH = 7.4): 1.8514925
• Log P: 1.8458205
• 摩尔折射率: 106.8693 cm^3
• 极化性: 40.827274 Å^3
• 极化表面积: 66.51 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.27
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7