1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 646161
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(C(=O)Cc2cscc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cscc1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-20(13-16-6-3-2-4-7-16)18-8-5-10-21(14-18)19(22)12-17-9-11-23-15-17/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3
• InChIKey: IOTBBVGFPQSQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: N-benzyl-N-methyl-1-(3-thienylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18584365
• LogD (pH = 7.4): 1.8779894
• Log P: 3.2405279
• 摩尔折射率: 95.9299 cm^3
• 极化性: 37.149643 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5