2-(3-phenylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 722060
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C18H22N2OS/c21-18(19-12-17-9-5-11-22-17)14-20-10-4-8-16(13-20)15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,19,21)
• InChIKey: IODLFWHOLDKLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.547625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1501993
• LogD (pH = 7.4): 2.7565227
• Log P: 3.0713837
• 摩尔折射率: 91.0027 cm^3
• 极化性: 35.23234 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.44
• LOG S: -4.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5