2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 549542
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCN(CC2OCCC2)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H32N4O2/c1-18-5-3-6-19(8-7-18)15-17(22)21-11-9-20(10-12-21)14-16-4-2-13-23-16/h16H,2-15H2,1H3
• InChIKey: NKFQSUICVGKKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-methyl-4-{2-oxo-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]ethyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0281644
• LogD (pH = 7.4): -1.9441148
• Log P: -0.51864976
• 摩尔折射率: 92.9086 cm^3
• 极化性: 36.335384 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.04
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4