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

• ChemBase编号: 757971
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(cn(nc1)C)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cn1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N4O/c1-27-16-21(15-26-27)18-28(19-25-7-4-12-30-25)17-20-8-10-29(11-9-20)24-13-22-5-2-3-6-23(22)14-24/h2-3,5-6,15-16,20,24-25H,4,7-14,17-19H2,1H3
• InChIKey: SKZSXZNLOLIBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9050262
• LogD (pH = 7.4): -0.10539769
• Log P: 3.3612885
• 摩尔折射率: 134.3753 cm^3
• 极化性: 47.52858 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7