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

• ChemBase编号: 562084
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ccccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N2O3/c1-32-27-11-5-4-10-26(27)28(31)30(20-25-9-6-16-33-25)19-21-12-14-29(15-13-21)24-17-22-7-2-3-8-23(22)18-24/h2-5,7-8,10-11,21,24-25H,6,9,12-20H2,1H3
• InChIKey: PHZUNBQOMOAEGE-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}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-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): 0.741177
• LogD (pH = 7.4): 2.0072627
• Log P: 4.132353
• 摩尔折射率: 132.2642 cm^3
• 极化性: 50.935658 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: -4.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6