3-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 350003
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)CSc2ccccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c26-21(24-16-19-5-4-12-23-15-19)9-8-18-10-13-25(14-11-18)22(27)17-28-20-6-2-1-3-7-20/h1-7,12,15,18H,8-11,13-14,16-17H2,(H,24,26)
• InChIKey: QNHYZYCTPSRBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(phenylthio)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.330287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9657975
• LogD (pH = 7.4): 2.037323
• Log P: 2.0383368
• 摩尔折射率: 113.3973 cm^3
• 极化性: 44.01072 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8