N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

• ChemBase编号: 448779
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)C2CCCCC2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCC1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N2O2/c1-29-15-14-27(25(28)21-9-3-2-4-10-21)19-20-8-7-13-26(18-20)24-16-22-11-5-6-12-23(22)17-24/h5-6,11-12,20-21,24H,2-4,7-10,13-19H2,1H3
• InChIKey: KXIIBEZTWDZUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7448728
• LogD (pH = 7.4): 2.0439432
• Log P: 4.125344
• 摩尔折射率: 119.0227 cm^3
• 极化性: 46.411858 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6