2-methoxy-1-(4-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 338223
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H30N6O3/c1-27-14-17(25)22-8-4-9-23(12-11-22)18(26)16-13-24(21-20-16)10-6-15-5-2-3-7-19-15/h13,15,19H,2-12,14H2,1H3
• InChIKey: DSACUIKUVNYXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.963425
• LogD (pH = 7.4): -3.5477867
• Log P: -0.7303856
• 摩尔折射率: 112.8603 cm^3
• 极化性: 38.689465 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -1.68
• LOG S: -1.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6