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

• ChemBase编号: 431003
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NC(c2sccc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C)NCc1cccnc1
• InChI: InChI=1S/C24H28N4OS/c1-18(23-5-3-15-30-23)27-21-10-13-28(14-11-21)22-8-6-20(7-9-22)24(29)26-17-19-4-2-12-25-16-19/h2-9,12,15-16,18,21,27H,10-11,13-14,17H2,1H3,(H,26,29)
• InChIKey: HUOMVGXFMREDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13254036
• LogD (pH = 7.4): 1.3853723
• Log P: 3.3600945
• 摩尔折射率: 122.9951 cm^3
• 极化性: 46.76429 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7