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

• ChemBase编号: 691232
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n1(ncc(c1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H35N5O/c1-19(2)27-18-22(14-24-27)17-26(15-20-4-8-23-9-5-20)16-21-6-10-25(11-7-21)12-13-28-3/h4-5,8-9,14,18-19,21H,6-7,10-13,15-17H2,1-3H3
• InChIKey: PAPYYCOCUXNNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-isopropyl-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): -3.6471674
• LogD (pH = 7.4): -0.37027526
• Log P: 2.0631177
• 摩尔折射率: 126.4398 cm^3
• 极化性: 44.549404 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: -1.26
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8