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

• ChemBase编号: 713655
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(o1)c1n[nH]cc1)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-24-11-7-17(8-12-24)25(14-16-3-2-9-21-13-16)15-18-4-5-20(26-18)19-6-10-22-23-19/h2-6,9-10,13,17H,7-8,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: ZNPYNUUJKBAVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.207303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6449535
• LogD (pH = 7.4): -0.07172696
• Log P: 1.7657568
• 摩尔折射率: 103.2275 cm^3
• 极化性: 40.73077 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.39
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6