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

• ChemBase编号: 361039
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(nnn(c1)C1CN(Cc2oc(cc2)c2cc(Cl)ccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN5O3/c23-17-5-1-4-16(12-17)21-8-7-19(31-21)14-27-10-2-6-18(13-27)28-15-20(25-26-28)22(30)24-9-3-11-29/h1,4-5,7-8,12,15,18,29H,2-3,6,9-11,13-14H2,(H,24,30)
• InChIKey: BVPFALJTDFIYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-3-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-3-yl)-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2927687
• LogD (pH = 7.4): 1.4802974
• Log P: 2.2904544
• 摩尔折射率: 130.1315 cm^3
• 极化性: 46.305004 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.55
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 8