N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 555059
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N(C(=O)C1=CCCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1=CCCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O2/c29-26(21-6-1-2-7-21)28(19-25-10-5-15-30-25)18-20-11-13-27(14-12-20)24-16-22-8-3-4-9-23(22)17-24/h3-4,6,8-9,20,24-25H,1-2,5,7,10-19H2
• InChIKey: PWRYSUROUOUIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopent-1-ene-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56399244
• LogD (pH = 7.4): 1.8300806
• Log P: 3.9551709
• 摩尔折射率: 122.6076 cm^3
• 极化性: 47.284092 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6