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

• ChemBase编号: 552387
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2occc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1ccco1
• InChI: InChI=1S/C27H34N2O3/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/h1-3,5-7,9-10,15,21,24,26H,4,8,11-14,16-20H2/b10-9+
• InChIKey: UWNBAWMZSACJNN-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(furan-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(furan-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(2-furyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46435156
• LogD (pH = 7.4): 1.730438
• Log P: 3.855528
• 摩尔折射率: 127.9376 cm^3
• 极化性: 49.01394 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.15
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7