N-(2-phenylethyl)-1-[1-(thian-4-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 545950
• 分子式: C24H37N3OS
• 平均质量: 415.63508
• 单一同位素质量: 415.26573382
• SMILES: N1(C2CCN(CC2)C2CCSCC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCSCC1)NCCc1ccccc1
• InChI: InChI=1S/C24H37N3OS/c28-24(25-13-6-20-4-2-1-3-5-20)21-7-14-26(15-8-21)22-9-16-27(17-10-22)23-11-18-29-19-12-23/h1-5,21-23H,6-19H2,(H,25,28)
• InChIKey: HQLLWTKSWOEFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(thian-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(thian-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1'-(tetrahydro-2H-thiopyran-4-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0588684
• LogD (pH = 7.4): -0.5864671
• Log P: 2.5726142
• 摩尔折射率: 124.3607 cm^3
• 极化性: 48.631874 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6