N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 662652
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N(C(=O)CCc1cscc1)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CCc1cscc1
• InChI: InChI=1S/C21H28N2OS/c1-22(21(24)10-9-19-12-15-25-17-19)20-8-5-13-23(16-20)14-11-18-6-3-2-4-7-18/h2-4,6-7,12,15,17,20H,5,8-11,13-14,16H2,1H3
• InChIKey: WCKQZDIOVZQCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.98059916
• LogD (pH = 7.4): 2.6986132
• Log P: 3.9737575
• 摩尔折射率: 105.2859 cm^3
• 极化性: 40.762768 Å^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.85