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

• ChemBase编号: 859564
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(o1)c1ccn[nH]1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25-14-11-19(12-15-25)26(16-10-18-5-3-2-4-6-18)17-20-7-8-22(27-20)21-9-13-23-24-21/h2-9,13,19H,10-12,14-17H2,1H3,(H,23,24)
• InChIKey: XMIATULLQGZNMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.488939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2071943
• LogD (pH = 7.4): -0.02786232
• Log P: 2.228248
• 摩尔折射率: 110.3889 cm^3
• 极化性: 43.41565 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.02
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7