methyl[2-(1-methylpiperidin-4-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 536475
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: c1(c(ccs1)C)CN(CCC1CCN(CC1)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCC1CCN(CC1)C
• InChI: InChI=1S/C15H26N2S/c1-13-7-11-18-15(13)12-17(3)10-6-14-4-8-16(2)9-5-14/h7,11,14H,4-6,8-10,12H2,1-3H3
• InChIKey: MRHNYLYSIAUHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methylpiperidin-4-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[2-(1-methylpiperidin-4-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-2-(1-methyl-4-piperidinyl)-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3756645
• LogD (pH = 7.4): -0.6220013
• Log P: 3.1949673
• 摩尔折射率: 81.4789 cm^3
• 极化性: 31.486332 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.93
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5