N-(butan-2-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 538664
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)CC1=CCNCC1
• Canonical SMILES: CCC(N(C(=O)CC1=CCNCC1)Cc1cscc1)C
• InChI: InChI=1S/C16H24N2OS/c1-3-13(2)18(11-15-6-9-20-12-15)16(19)10-14-4-7-17-8-5-14/h4,6,9,12-13,17H,3,5,7-8,10-11H2,1-2H3
• InChIKey: QTXPNVVNYFOVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(sec-butyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(sec-butyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9250544
• LogD (pH = 7.4): 0.096950635
• Log P: 2.2603917
• 摩尔折射率: 85.3718 cm^3
• 极化性: 32.836212 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6