5-methyl-N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 459081
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O2S/c1-18-4-5-22(21(16-18)23(27)25-10-3-15-29-2)28-20-8-13-26(14-9-20)17-19-6-11-24-12-7-19/h4-7,11-12,16,20H,3,8-10,13-15,17H2,1-2H3,(H,25,27)
• InChIKey: ZANBNMIRGOEVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 5-methyl-N-[3-(methylsulfanyl)propyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 5-methyl-N-[3-(methylthio)propyl]-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5017753
• LogD (pH = 7.4): 2.264339
• Log P: 2.9451554
• 摩尔折射率: 121.2816 cm^3
• 极化性: 46.56922 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8