3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 488804
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1c(n[nH]c1CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1)Cl
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-26-15-6-2-4-13(10-15)11-24-9-3-5-14(12-24)20-17(25)8-7-16-21-18(19)23-22-16/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: NQZURRWYZPAJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.47076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32720625
• LogD (pH = 7.4): 1.3532064
• Log P: 1.5688404
• 摩尔折射率: 102.7771 cm^3
• 极化性: 38.984295 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7