2-(1,2,3,6-tetrahydropyridin-4-yl)-N-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 434289
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(Cc2sccc2)CC(CNC(=O)CC2=CCNCC2)CCC1
• Canonical SMILES: O=C(CC1=CCNCC1)NCC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H27N3OS/c22-18(11-15-5-7-19-8-6-15)20-12-16-3-1-9-21(13-16)14-17-4-2-10-23-17/h2,4-5,10,16,19H,1,3,6-9,11-14H2,(H,20,22)
• InChIKey: LAZXAQRLANRYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,6-tetrahydropyridin-4-yl)-N-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,2,3,6-tetrahydropyridin-4-yl)-N-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(1,2,3,6-tetrahydropyridin-4-yl)-N-{[1-(2-thienylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.884234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9144716
• LogD (pH = 7.4): -2.243911
• Log P: 1.4022132
• 摩尔折射率: 96.7381 cm^3
• 极化性: 37.32057 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.85
• LOG S: -3.21
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6