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

• ChemBase编号: 425414
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1nc(cn1CC1CN(C(=O)c2oc(cc2)c2cc(ccc2)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(o1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-4-2-6-17(10-15)19-7-8-20(28-19)21(27)25-9-3-5-16(12-25)13-26-14-18(11-22)23-24-26/h2,4,6-8,10,14,16H,3,5,9,11-13,22H2,1H3
• InChIKey: WZAPNLGZRVESFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[5-(3-methylphenyl)furan-2-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[5-(3-methylphenyl)furan-2-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[5-(3-methylphenyl)-2-furoyl]piperidin-3-yl}methyl)-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): -0.5871196
• LogD (pH = 7.4): 1.0779699
• Log P: 1.9783973
• 摩尔折射率: 118.8274 cm^3
• 极化性: 41.957787 Å^3
• 极化表面积: 90.18 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: 1.78
• LOG S: -3.49
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5