methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 585730
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(cc(sc1)CN(C(c1ncccc1)C)C)CN1CCCCC1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3S/c1-16(19-8-4-5-9-20-19)21(2)14-18-12-17(15-23-18)13-22-10-6-3-7-11-22/h4-5,8-9,12,15-16H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: SKMJBBNAOACBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.605914
• LogD (pH = 7.4): 2.3625765
• Log P: 3.7763238
• 摩尔折射率: 98.6027 cm^3
• 极化性: 38.422516 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.79
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6