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

• ChemBase编号: 333433
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(C(=O)CCc2sccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C21H28N2OS/c1-22(15-13-18-7-3-2-4-8-18)19-9-5-14-23(17-19)21(24)12-11-20-10-6-16-25-20/h2-4,6-8,10,16,19H,5,9,11-15,17H2,1H3
• InChIKey: SKJVCXQRWPUOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: N-methyl-N-(2-phenylethyl)-1-[3-(2-thienyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.91745985
• LogD (pH = 7.4): 2.5218637
• Log P: 4.106197
• 摩尔折射率: 105.224 cm^3
• 极化性: 40.764225 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7