{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 316510
• 分子式: C27H42N4O
• 平均质量: 438.64858
• 单一同位素质量: 438.33586198
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C(C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H42N4O/c1-20(2)31-22(4)27(21(3)28-31)19-29(13-14-32-5)17-23-9-8-12-30(18-23)26-15-24-10-6-7-11-25(24)16-26/h6-7,10-11,20,23,26H,8-9,12-19H2,1-5H3
• InChIKey: QZJDIFANILZEQY-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}({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0869466
• LogD (pH = 7.4): 1.2246455
• Log P: 4.041595
• 摩尔折射率: 145.9739 cm^3
• 极化性: 51.790195 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: 3.87
• LOG S: -4.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7