N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 353188
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(c2ccc(NC(=O)C3CCCC3)cc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H31N3OS/c25-21(17-3-1-2-4-17)22-18-5-7-19(8-6-18)23-11-9-20(10-12-23)24-13-15-26-16-14-24/h5-8,17,20H,1-4,9-16H2,(H,22,25)
• InChIKey: WQAQORCOLIGJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• 别名: N-{4-[4-(4-thiomorpholinyl)-1-piperidinyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23269466
• LogD (pH = 7.4): 1.8778439
• Log P: 3.3758986
• 摩尔折射率: 112.762 cm^3
• 极化性: 42.69352 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4