4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide

• ChemBase编号: 780413
• 分子式: C22H28ClN3OS
• 平均质量: 417.99522
• 单一同位素质量: 417.16416121
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3sc(cc3)Cl)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)Cl)NC1CCCC1
• InChI: InChI=1S/C22H28ClN3OS/c23-21-10-9-20(28-21)15-24-17-11-13-26(14-12-17)19-7-5-16(6-8-19)22(27)25-18-3-1-2-4-18/h5-10,17-18,24H,1-4,11-15H2,(H,25,27)
• InChIKey: IGVXXFZUGJNQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• IUPAC传统名: 4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• 别名: 4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5084641
• LogD (pH = 7.4): 2.957094
• Log P: 4.5614614
• 摩尔折射率: 116.4985 cm^3
• 极化性: 44.793507 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.52
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6