2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 744551
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCSc1ccccn1
• InChI: InChI=1S/C20H25N3OS/c24-19(21-12-14-25-20-10-4-5-11-22-20)16-23-13-6-9-18(15-23)17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,21,24)
• InChIKey: IPSQRPGKZARQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-[2-(2-pyridinylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4126425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0465932
• LogD (pH = 7.4): 2.660793
• Log P: 2.981067
• 摩尔折射率: 104.7079 cm^3
• 极化性: 40.596954 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7