3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 413199
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: N1(C(=O)CN2CCCCCC2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C21H38N4O2/c1-22-13-15-24(16-14-22)20(26)9-8-19-7-6-12-25(17-19)21(27)18-23-10-4-2-3-5-11-23/h19H,2-18H2,1H3
• InChIKey: HAIRCFMXOUUWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(2-{3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-2-oxoethyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4229555
• LogD (pH = 7.4): -0.25004533
• Log P: 0.8752607
• 摩尔折射率: 109.578 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: 0.01
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5