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

• ChemBase编号: 345789
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(C)nn(c1C)CC)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-5-28-20(3)23(19(2)25-28)18-27(16-21-6-10-24-11-7-21)17-22-8-12-26(13-9-22)14-15-29-4/h6-7,10-11,22H,5,8-9,12-18H2,1-4H3
• InChIKey: WTLWLTTYPGDFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2233377
• LogD (pH = 7.4): -0.94572103
• Log P: 1.9774741
• 摩尔折射率: 131.7622 cm^3
• 极化性: 46.232166 Å^3
• 极化表面积: 46.42 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: 1.92
• LOG S: -1.81
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8