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

• ChemBase编号: 435950
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1)C)C)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C22H34N4O/c1-18-21(15-23-25(18)3)17-24(2)16-19-9-12-26(13-10-19)14-11-20-7-5-6-8-22(20)27-4/h5-8,15,19H,9-14,16-17H2,1-4H3
• InChIKey: YEKWGWKERRTYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.333769
• LogD (pH = 7.4): -0.1778722
• Log P: 2.884934
• 摩尔折射率: 124.7537 cm^3
• 极化性: 43.44812 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7