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

• ChemBase编号: 752390
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC2(N3CCOCC3)CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C29H41N5O2/c35-28(31-22-24-5-4-14-30-21-24)25-6-8-27(9-7-25)33-15-10-26(11-16-33)32-23-29(12-2-1-3-13-29)34-17-19-36-20-18-34/h4-9,14,21,26,32H,1-3,10-13,15-20,22-23H2,(H,31,35)
• InChIKey: QHTYRLJBYUULRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-[4-({[1-(4-morpholinyl)cyclohexyl]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): -0.8820439
• LogD (pH = 7.4): 0.025653483
• Log P: 2.8293483
• 摩尔折射率: 145.0712 cm^3
• 极化性: 55.860374 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: 3.45
• LOG S: -4.62
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8