1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 541521
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN5O3/c23-17-4-1-3-16(13-17)21-6-5-19(31-21)14-27-10-7-18(8-11-27)28-15-20(25-26-28)22(30)24-9-2-12-29/h1,3-6,13,15,18,29H,2,7-12,14H2,(H,24,30)
• InChIKey: RGRRVJFBNXCMAU-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)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Log P: 1.8330514
• 摩尔折射率: 130.3523 cm^3
• 极化性: 46.305054 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.724429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.987597
• LogD (pH = 7.4): 0.77341616

Provided by Chembridge

• Log P: 3.9
• LOG S: -5.55
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2