1-(morpholin-4-yl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 750146
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C19H27N3O3S/c23-18(21-10-12-25-13-11-21)7-6-16-4-3-9-22(14-16)19(24)15-26-17-5-1-2-8-20-17/h1-2,5,8,16H,3-4,6-7,9-15H2
• InChIKey: CVBIUFKXVDDEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 4-(3-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• Acid pKa: 18.789022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98860306
• LogD (pH = 7.4): 0.9914146
• Log P: 0.9914506
• 摩尔折射率: 102.9924 cm^3
• 极化性: 39.943924 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6