1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 764000
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(=O)Cc2cscc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)Cc1cscc1
• InChI: InChI=1S/C16H24N2OS/c19-16(10-14-5-9-20-13-14)18-8-3-4-15(12-18)11-17-6-1-2-7-17/h5,9,13,15H,1-4,6-8,10-12H2
• InChIKey: IYLUHQGKNZKGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(1-pyrrolidinylmethyl)-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4633776
• LogD (pH = 7.4): -0.35484853
• Log P: 1.9666066
• 摩尔折射率: 83.7983 cm^3
• 极化性: 32.350044 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4