3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 436954
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c1-26-18-16(5-2-8-20-18)19(24)22-9-3-4-15(14-22)6-7-17(23)21-10-12-25-13-11-21/h2,5,8,15H,3-4,6-7,9-14H2,1H3
• InChIKey: UGZRSLOPWFHVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4821079
• LogD (pH = 7.4): 1.4823806
• Log P: 1.4823841
• 摩尔折射率: 104.0164 cm^3
• 极化性: 39.734776 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4