3-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 689578
• 分子式: C17H34N4O
• 平均质量: 310.47806
• 单一同位素质量: 310.27326173
• SMILES: N1(C(=O)CCNC(CN2CCN(CC2)C)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(CN1CCN(CC1)C)C
• InChI: InChI=1S/C17H34N4O/c1-15-5-8-21(9-6-15)17(22)4-7-18-16(2)14-20-12-10-19(3)11-13-20/h15-16,18H,4-14H2,1-3H3
• InChIKey: YBLRPGBTBYHHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: N-[1-methyl-2-(4-methylpiperazin-1-yl)ethyl]-3-(4-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.052621
• LogD (pH = 7.4): -2.1295025
• Log P: 0.5822514
• 摩尔折射率: 92.2716 cm^3
• 极化性: 36.37496 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.07
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6