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

• ChemBase编号: 600359
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: n1c(cc([nH]1)CC(C)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1n[nH]c(c1)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-19(2)14-22-15-23(26-25-22)18-28(16-20-4-8-24-9-5-20)17-21-6-10-27(11-7-21)12-13-29-3/h4-5,8-9,15,19,21H,6-7,10-14,16-18H2,1-3H3,(H,25,26)
• InChIKey: HIIJJFXCNFVEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2883687
• LogD (pH = 7.4): 0.7665247
• Log P: 2.701202
• 摩尔折射率: 120.3575 cm^3
• 极化性: 46.395763 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.16
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9