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

• ChemBase编号: 639314
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C2CCSC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CSCC1)C)C
• InChI: InChI=1S/C21H33N3O2S/c1-22(2)12-13-23(3)21(25)17-5-4-6-20(15-17)26-19-7-10-24(11-8-19)18-9-14-27-16-18/h4-6,15,18-19H,7-14,16H2,1-3H3
• InChIKey: XQPDMEBWCYCNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(tetrahydro-3-thienyl)-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): -4.1866016
• LogD (pH = 7.4): -0.7803913
• Log P: 1.7958107
• 摩尔折射率: 114.6049 cm^3
• 极化性: 44.27545 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: 1.88
• LOG S: -2.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6