1-(3-methylpyridin-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 325424
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1(c2c(cncc2)C)CCN(Cc2scc(c2)CN2CCCC2)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H28N4S/c1-17-13-21-5-4-20(17)24-10-8-23(9-11-24)15-19-12-18(16-25-19)14-22-6-2-3-7-22/h4-5,12-13,16H,2-3,6-11,14-15H2,1H3
• InChIKey: CROUUCFGSNEUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-methylpyridin-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.479223
• LogD (pH = 7.4): 0.6798032
• Log P: 3.2087069
• 摩尔折射率: 107.0072 cm^3
• 极化性: 40.585014 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.86
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5