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

• ChemBase编号: 463653
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2occc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCc1ccco1
• InChI: InChI=1S/C27H36N2O3/c30-27(10-9-25-7-3-15-31-25)29(20-26-8-4-16-32-26)19-21-11-13-28(14-12-21)24-17-22-5-1-2-6-23(22)18-24/h1-3,5-7,15,21,24,26H,4,8-14,16-20H2
• InChIKey: CSMJEHXPOCQQSB-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}-3-(furan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(furan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(2-furyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22792129
• LogD (pH = 7.4): 1.494007
• Log P: 3.6190972
• 摩尔折射率: 126.9983 cm^3
• 极化性: 49.177097 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.58
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8