dimethyl({3-[4-(quinolin-5-ylmethyl)piperazin-1-yl]propyl})amine

• ChemBase编号: 748022
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(Cc2c3c(nccc3)ccc2)CCN(CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCN(CC1)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H28N4/c1-21(2)10-5-11-22-12-14-23(15-13-22)16-17-6-3-8-19-18(17)7-4-9-20-19/h3-4,6-9H,5,10-16H2,1-2H3
• InChIKey: WNVULLRUYCMOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[4-(quinolin-5-ylmethyl)piperazin-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[4-(quinolin-5-ylmethyl)piperazin-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-[4-(quinolin-5-ylmethyl)piperazin-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1984453
• LogD (pH = 7.4): -1.2999016
• Log P: 1.9980211
• 摩尔折射率: 97.4566 cm^3
• 极化性: 39.320282 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 1.16
• LOG S: -1.46
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6