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

• ChemBase编号: 586927
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N(C(=O)c1cc(OC)ccc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N2O3/c1-32-26-9-4-8-24(18-26)28(31)30(20-27-10-5-15-33-27)19-21-11-13-29(14-12-21)25-16-22-6-2-3-7-23(22)17-25/h2-4,6-9,18,21,25,27H,5,10-17,19-20H2,1H3
• InChIKey: QKAVJCCTTRKEGN-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-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74117696
• LogD (pH = 7.4): 2.0072627
• Log P: 4.132353
• 摩尔折射率: 132.2642 cm^3
• 极化性: 50.933544 Å^3
• 极化表面积: 42.01 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: 4.1
• LOG S: -4.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6