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

• ChemBase编号: 478870
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC2(N3CCOCC3)CCCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C28H39N5O2/c34-27(30-21-23-4-3-13-29-20-23)24-5-7-26(8-6-24)32-14-9-25(10-15-32)31-22-28(11-1-2-12-28)33-16-18-35-19-17-33/h3-8,13,20,25,31H,1-2,9-12,14-19,21-22H2,(H,30,34)
• InChIKey: LOMQAYYJJIOKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2095199
• LogD (pH = 7.4): -0.41538876
• Log P: 2.3847795
• 摩尔折射率: 140.4702 cm^3
• 极化性: 54.01741 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8