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

• ChemBase编号: 348742
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)CSc2ccncc2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H25N3O2S/c22-17(20-15-2-3-15)4-1-14-7-11-21(12-8-14)18(23)13-24-16-5-9-19-10-6-16/h5-6,9-10,14-15H,1-4,7-8,11-13H2,(H,20,22)
• InChIKey: UOLZBSQMLTUGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.691059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6774898
• LogD (pH = 7.4): 0.7779394
• Log P: 0.77942824
• 摩尔折射率: 95.9959 cm^3
• 极化性: 37.381504 Å^3
• 极化表面积: 62.3 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: 0.39
• LOG S: -3.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7