dimethyl[(5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 656238
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2scc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C18H26N4S/c1-15-10-17(4-5-19-15)22-8-6-21(7-9-22)13-18-11-16(14-23-18)12-20(2)3/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: FZIMNKDLYLVHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-thienyl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.729272
• LogD (pH = 7.4): -0.1463814
• Log P: 2.4208581
• 摩尔折射率: 99.0165 cm^3
• 极化性: 37.63003 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.49
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5