N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 743304
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C2CCSCC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCSCC1)C)C
• InChI: InChI=1S/C22H35N3O2S/c1-23(2)13-14-24(3)22(26)18-5-4-6-21(17-18)27-20-7-11-25(12-8-20)19-9-15-28-16-10-19/h4-6,17,19-20H,7-16H2,1-3H3
• InChIKey: XGQSLHFOCNCLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1886454
• LogD (pH = 7.4): -1.046561
• Log P: 2.0116777
• 摩尔折射率: 119.3163 cm^3
• 极化性: 46.117737 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6