N-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 518101
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H21N3O3S/c1-25-17-14(6-2-8-19-17)18(23)21-9-3-5-13(12-21)11-20-16(22)15-7-4-10-24-15/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,20,22)
• InChIKey: YAELYDTVTNRCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7225674
• LogD (pH = 7.4): 1.7228398
• Log P: 1.7228434
• 摩尔折射率: 98.4515 cm^3
• 极化性: 36.825558 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.18
• LOG S: -4.47
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4