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

• ChemBase编号: 489362
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H42N4O/c1-7-28(19-26-21(4)27-30(20(2)3)22(26)5)17-24-11-9-14-29(18-24)15-13-23-10-8-12-25(16-23)31-6/h8,10,12,16,20,24H,7,9,11,13-15,17-19H2,1-6H3
• InChIKey: PYWXQKKERZYCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(ethyl)({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1523359
• LogD (pH = 7.4): 1.6181595
• Log P: 4.1880517
• 摩尔折射率: 143.1624 cm^3
• 极化性: 50.745045 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.23
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7