4-methoxy-N-(2-methoxyethyl)-2-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 836814
• 分子式: C21H32N2O4S
• 平均质量: 408.55478
• 单一同位素质量: 408.20827851
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C1CCSCC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCSCC1)C(=O)NCCOC
• InChI: InChI=1S/C21H32N2O4S/c1-25-12-9-22-21(24)19-4-3-18(26-2)15-20(19)27-17-5-10-23(11-6-17)16-7-13-28-14-8-16/h3-4,15-17H,5-14H2,1-2H3,(H,22,24)
• InChIKey: YWZYKQNYNFEFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7616051
• LogD (pH = 7.4): -0.33505428
• Log P: 1.5647105
• 摩尔折射率: 113.9072 cm^3
• 极化性: 44.12709 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.06
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6