N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 452024
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(=O)NCC2(N3CCOCC3)CCCCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c24-20(19-9-8-17-6-2-3-7-18(17)19)22-16-21(10-4-1-5-11-21)23-12-14-25-15-13-23/h2-3,6-7,19H,1,4-5,8-16H2,(H,22,24)
• InChIKey: XUWATXBOLAUPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8105545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2952237
• LogD (pH = 7.4): 2.8660548
• Log P: 3.1435926
• 摩尔折射率: 99.8954 cm^3
• 极化性: 39.190342 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4