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

• ChemBase编号: 776714
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2n[nH]cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc[nH]n1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-27-12-11-25(17-21-8-9-23-24-21)15-18-5-4-10-26(16-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-9,18,22H,4-5,10-17H2,1H3,(H,23,24)
• InChIKey: AMXHUBIMFBHPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(1H-pyrazol-3-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.19098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3666784
• LogD (pH = 7.4): 0.2890394
• Log P: 2.8950765
• 摩尔折射率: 111.3271 cm^3
• 极化性: 42.812397 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.58
• LOG S: -2.8
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7