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

• ChemBase编号: 794611
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1c(sc(c1C)C)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-18(2)31-23(27-17)15-26-24(29)19-6-8-21(9-7-19)30-22-10-13-28(14-11-22)16-20-5-3-4-12-25-20/h3-9,12,22H,10-11,13-16H2,1-2H3,(H,26,29)
• InChIKey: RPUHNTOAKRFCPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0757848
• LogD (pH = 7.4): 2.541453
• Log P: 2.738633
• 摩尔折射率: 122.6767 cm^3
• 极化性: 47.106236 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.6
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7