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

• ChemBase编号: 742852
• 分子式: C22H33ClN4O
• 平均质量: 404.97662
• 单一同位素质量: 404.23428938
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C22H33ClN4O/c1-17-20(22(23)26(3)24-17)16-25(2)14-18-8-7-12-27(15-18)13-11-19-9-5-6-10-21(19)28-4/h5-6,9-10,18H,7-8,11-16H2,1-4H3
• InChIKey: PILVLSWNVXBEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-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): -1.0733277
• LogD (pH = 7.4): 1.11253
• Log P: 3.1773548
• 摩尔折射率: 128.9026 cm^3
• 极化性: 45.333397 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: 3.93
• LOG S: -3.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7