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

• ChemBase编号: 823686
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2(CNC(=O)c3ccc(cc3)C3CNCCC3)CCCC2)CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c26-21(19-7-5-18(6-8-19)20-4-3-11-23-16-20)24-17-22(9-1-2-10-22)25-12-14-27-15-13-25/h5-8,20,23H,1-4,9-17H2,(H,24,26)
• InChIKey: MUAXTNYKWWVSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-[(1-morpholin-4-ylcyclopentyl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.112777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.486025
• LogD (pH = 7.4): -0.36453953
• Log P: 2.3091955
• 摩尔折射率: 108.7735 cm^3
• 极化性: 42.26368 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5