1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 837417
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2cc(C(=O)C)ccc2)CC2OCCC2)CC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H38N2O2/c1-22(32)25-9-4-6-24(16-25)20-30(21-29-10-5-15-33-29)19-23-11-13-31(14-12-23)28-17-26-7-2-3-8-27(26)18-28/h2-4,6-9,16,23,28-29H,5,10-15,17-21H2,1H3
• InChIKey: JLLGEFYVSXXRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethanone
• 别名: 1-(3-{[{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5780033
• LogD (pH = 7.4): 1.245383
• Log P: 4.491076
• 摩尔折射率: 135.8747 cm^3
• 极化性: 52.71498 Å^3
• 极化表面积: 32.78 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: 4.49
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8