2,3-dimethoxy-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 339078
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(C(=O)NCC2CN(C3CCSCC3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H30N2O3S/c1-24-18-7-3-6-17(19(18)25-2)20(23)21-13-15-5-4-10-22(14-15)16-8-11-26-12-9-16/h3,6-7,15-16H,4-5,8-14H2,1-2H3,(H,21,23)
• InChIKey: VVNLVUPNGXDNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.315871
• LogD (pH = 7.4): -0.20596026
• Log P: 2.1138434
• 摩尔折射率: 107.5829 cm^3
• 极化性: 41.587406 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4