N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 393138
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-7-9-17(27-15)13-23-19(25)10-8-16-5-4-12-24(14-16)21(26)18-6-3-11-22-20(18)28-2/h3,6-7,9,11,16H,4-5,8,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: NWKZZFDCFORIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.50309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4612136
• LogD (pH = 7.4): 2.4614859
• Log P: 2.4614894
• 摩尔折射率: 112.1984 cm^3
• 极化性: 42.460854 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.35
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6