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

• ChemBase编号: 419651
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)CCCn2nccc2)CC1
• Canonical SMILES: C1COC(C1)CN(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C26H38N4O/c1-2-7-24-19-25(18-23(24)6-1)29-15-9-22(10-16-29)20-28(21-26-8-3-17-31-26)12-5-14-30-13-4-11-27-30/h1-2,4,6-7,11,13,22,25-26H,3,5,8-10,12,14-21H2
• InChIKey: BWUSSBDJXQAPKQ-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}(oxolan-2-ylmethyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.311748
• LogD (pH = 7.4): -1.2431408
• Log P: 3.498496
• 摩尔折射率: 138.7171 cm^3
• 极化性: 49.377266 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.82
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9