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

• ChemBase编号: 618550
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: n1c(csc1CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C29H31N5OS/c35-29(32-20-22-5-4-15-30-19-22)24-8-10-26(11-9-24)34-17-13-25(14-18-34)31-16-12-28-33-27(21-36-28)23-6-2-1-3-7-23/h1-11,15,19,21,25,31H,12-14,16-18,20H2,(H,32,35)
• InChIKey: PWJDDNPWODFDSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7636274
• LogD (pH = 7.4): 1.782716
• Log P: 4.0326858
• 摩尔折射率: 145.6854 cm^3
• 极化性: 56.774845 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: 3.58
• LOG S: -7.34
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9