N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 600849
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: n1c(sc(c1C)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C26H31N3O2S/c1-19-20(2)32-25(28-19)18-27-26(30)22-8-10-23(11-9-22)31-24-13-16-29(17-14-24)15-12-21-6-4-3-5-7-21/h3-11,24H,12-18H2,1-2H3,(H,27,30)
• InChIKey: VTUSMRZGXRELMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.780393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0489272
• LogD (pH = 7.4): 2.7092326
• Log P: 4.1634946
• 摩尔折射率: 130.1108 cm^3
• 极化性: 49.768623 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8