methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 737314
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: s1c(ccc1CN(CCc1ncccc1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C19H27N3S/c1-21(14-10-17-7-3-4-11-20-17)15-18-8-9-19(23-18)16-22-12-5-2-6-13-22/h3-4,7-9,11H,2,5-6,10,12-16H2,1H3
• InChIKey: URDUUVBWLPORNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1870112
• LogD (pH = 7.4): 1.140518
• Log P: 3.5770116
• 摩尔折射率: 98.5923 cm^3
• 极化性: 38.34974 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.7
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7