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

• ChemBase编号: 829748
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H28ClN5O3/c1-30-19-8-7-17(12-18(19)22)25-20(28)9-6-16-4-2-10-26(13-16)21(29)5-3-11-27-15-23-14-24-27/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H,25,28)
• InChIKey: BLUILVFLLLGNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0233173
• LogD (pH = 7.4): 2.0235598
• Log P: 2.023563
• 摩尔折射率: 128.3164 cm^3
• 极化性: 44.08956 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8