N-{3-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 705323
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCC3(N4CCOCC4)CCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H38N4O2/c30-24(20-6-7-20)27-22-4-3-5-23(18-22)28-12-8-21(9-13-28)26-19-25(10-1-2-11-25)29-14-16-31-17-15-29/h3-5,18,20-21,26H,1-2,6-17,19H2,(H,27,30)
• InChIKey: WBNVAJVRTVPENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[4-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-1-piperidinyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.94533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7031373
• LogD (pH = 7.4): 0.02198525
• Log P: 2.8211691
• 摩尔折射率: 126.3016 cm^3
• 极化性: 48.485874 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7