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

• ChemBase编号: 515742
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: n1c(scc1CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1csc(n1)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C29H31N5OS/c35-29(32-19-23-7-4-14-30-18-23)24-8-10-27(11-9-24)34-15-12-25(13-16-34)31-20-26-21-36-28(33-26)17-22-5-2-1-3-6-22/h1-11,14,18,21,25,31H,12-13,15-17,19-20H2,(H,32,35)
• InChIKey: FFNWUNGRHJILSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0843682
• LogD (pH = 7.4): 2.887311
• Log P: 3.7283072
• 摩尔折射率: 145.5352 cm^3
• 极化性: 55.401157 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -7.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9