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

• ChemBase编号: 504838
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: n1(nccc1)c1cc(CN(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccc(c1)n1cccn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O/c1-33-16-15-30(20-23-7-4-11-27(17-23)32-14-6-12-29-32)21-24-8-5-13-31(22-24)28-18-25-9-2-3-10-26(25)19-28/h2-4,6-7,9-12,14,17,24,28H,5,8,13,15-16,18-22H2,1H3
• InChIKey: RDLPWQIOKRQVNF-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){[3-(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){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[3-(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): -1.2011983
• LogD (pH = 7.4): 1.2621055
• Log P: 4.595239
• 摩尔折射率: 136.5236 cm^3
• 极化性: 53.127575 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: -4.49
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8