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

• ChemBase编号: 383279
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c1-18-4-6-20(7-5-18)30-17-19-3-2-8-26(15-19)22(28)21-16-27(24-23-21)10-9-25-11-13-29-14-12-25/h4-7,16,19H,2-3,8-15,17H2,1H3
• InChIKey: JGKVDRNJMBKEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)morpholine
• 别名: 4-{2-[4-({3-[(4-methylphenoxy)methyl]-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): 1.2292536
• LogD (pH = 7.4): 2.1314075
• Log P: 2.1720068
• 摩尔折射率: 126.6564 cm^3
• 极化性: 43.938374 Å^3
• 极化表面积: 72.72 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: 1.56
• LOG S: -2.86
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7