1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 484602
• 分子式: C19H24ClN5O3
• 平均质量: 405.87856
• 单一同位素质量: 405.15676733
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C19H24ClN5O3/c1-12(2)21-19(26)16-10-25(23-22-16)14-4-3-5-24(9-14)8-13-6-17-18(7-15(13)20)28-11-27-17/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,21,26)
• InChIKey: VQHLUKPOOCWFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2572411
• LogD (pH = 7.4): 2.565582
• Log P: 2.68974
• 摩尔折射率: 116.5035 cm^3
• 极化性: 40.39865 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.74
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4