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

• ChemBase编号: 763240
• 分子式: C27H42N4O2
• 平均质量: 454.64798
• 单一同位素质量: 454.3307766
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCC3(N4CCOCC4)CCCCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H42N4O2/c32-26(22-8-9-22)29-24-6-5-7-25(20-24)30-14-10-23(11-15-30)28-21-27(12-3-1-2-4-13-27)31-16-18-33-19-17-31/h5-7,20,22-23,28H,1-4,8-19,21H2,(H,29,32)
• InChIKey: ZEUNUBIVKMJCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[4-({[1-(4-morpholinyl)cycloheptyl]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): -0.07710825
• LogD (pH = 7.4): 0.9016907
• Log P: 3.7103064
• 摩尔折射率: 135.5036 cm^3
• 极化性: 52.171803 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: 4.0
• LOG S: -4.9
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7