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

• ChemBase编号: 848249
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C19H24N2O2S/c1-24-17-7-2-5-15(11-17)13-21-9-3-6-16(14-21)12-20-19(22)18-8-4-10-23-18/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3,(H,20,22)
• InChIKey: BADFGEMQWQLWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2026152
• LogD (pH = 7.4): 1.968205
• Log P: 2.9894626
• 摩尔折射率: 99.9658 cm^3
• 极化性: 38.194515 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.15
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5