[(3-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 313738
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4ncsc4)C)ccc3)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cscn1)C
• InChI: InChI=1S/C26H31N3O4S/c1-28(16-20-17-34-18-27-20)15-19-6-4-7-22(14-19)33-21-10-12-29(13-11-21)26(30)23-8-5-9-24(31-2)25(23)32-3/h4-9,14,17-18,21H,10-13,15-16H2,1-3H3
• InChIKey: QLPKGLOTDFUWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: (3-{[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9691682
• LogD (pH = 7.4): 2.962129
• Log P: 3.0142415
• 摩尔折射率: 133.6819 cm^3
• 极化性: 51.37201 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7