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

• ChemBase编号: 542523
• 分子式: C23H35ClN4O2
• 平均质量: 435.0026
• 单一同位素质量: 434.24485406
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H35ClN4O2/c1-18-21(23(24)26(2)25-18)17-28(13-14-29-3)15-19-9-11-27(12-10-19)16-20-7-5-6-8-22(20)30-4/h5-8,19H,9-17H2,1-4H3
• InChIKey: GJGCNOPKBXYYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1796439
• LogD (pH = 7.4): 1.1484197
• Log P: 2.8001614
• 摩尔折射率: 135.2899 cm^3
• 极化性: 47.94146 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.53
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8