[1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 322065
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN5O/c20-15-3-1-2-14(10-15)19-5-4-18(26-19)13-24-8-6-17(7-9-24)25-12-16(11-21)22-23-25/h1-5,10,12,17H,6-9,11,13,21H2
• InChIKey: JFULMPNCIWRGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.218884
• LogD (pH = 7.4): 0.1999224
• Log P: 2.2102673
• 摩尔折射率: 113.5427 cm^3
• 极化性: 40.65986 Å^3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.83
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 5