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

• ChemBase编号: 498437
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2ccc(n3nccc3)cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)n1cccn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O/c1-33-17-16-30(20-23-9-11-27(12-10-23)32-15-5-13-29-32)21-24-6-4-14-31(22-24)28-18-25-7-2-3-8-26(25)19-28/h2-3,5,7-13,15,24,28H,4,6,14,16-22H2,1H3
• InChIKey: IYDNYOXCODPNGG-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){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0777012
• LogD (pH = 7.4): 1.3729112
• Log P: 4.595239
• 摩尔折射率: 136.5236 cm^3
• 极化性: 53.1273 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: 4.54
• LOG S: -4.34
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8