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

• ChemBase编号: 365705
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H41N3O2/c1-21(31)28-14-10-25(11-15-28)30(20-27-7-4-16-32-27)19-22-8-12-29(13-9-22)26-17-23-5-2-3-6-24(23)18-26/h2-3,5-6,22,25-27H,4,7-20H2,1H3
• InChIKey: RUFCTCGOIPSUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.453034
• LogD (pH = 7.4): -2.7046146
• Log P: 2.4626558
• 摩尔折射率: 130.5816 cm^3
• 极化性: 50.891884 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6