3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 834385
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H30N2O3S/c1-27-20-11-19(12-21(13-20)28-2)23(26)24-14-18-5-4-10-25(16-18)15-17-6-8-22(29-3)9-7-17/h6-9,11-13,18H,4-5,10,14-16H2,1-3H3,(H,24,26)
• InChIKey: FKSQJOMFWRWWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 3,5-dimethoxy-N-({1-[4-(methylthio)benzyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83820343
• LogD (pH = 7.4): 2.6050696
• Log P: 3.6138735
• 摩尔折射率: 120.5013 cm^3
• 极化性: 46.359314 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5