N,N-dimethyl-4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 758165
• 分子式: C26H42N4O2
• 平均质量: 442.63728
• 单一同位素质量: 442.3307766
• SMILES: C(=O)(c1ccc(N2CCC(NCC3(N4CCOCC4)CCCCCC3)CC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C26H42N4O2/c1-28(2)25(31)22-7-9-24(10-8-22)29-15-11-23(12-16-29)27-21-26(13-5-3-4-6-14-26)30-17-19-32-20-18-30/h7-10,23,27H,3-6,11-21H2,1-2H3
• InChIKey: WXJGXGAAAUMQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N,N-dimethyl-4-[4-({[1-(4-morpholinyl)cycloheptyl]methyl}amino)-1-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.794047
• LogD (pH = 7.4): 0.18220603
• Log P: 2.9907923
• 摩尔折射率: 132.1132 cm^3
• 极化性: 50.850437 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.31
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6