N-(2H-1,3-benzodioxol-5-yl)-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 400069
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O3/c25-19(20-15-3-4-17-18(9-15)27-12-26-17)23-7-5-13(6-8-23)10-24-11-16(21-22-24)14-1-2-14/h3-4,9,11,13-14H,1-2,5-8,10,12H2,(H,20,25)
• InChIKey: IWRCBNKWQPEVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.48605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1766262
• LogD (pH = 7.4): 2.1766298
• Log P: 2.17663
• 摩尔折射率: 110.7481 cm^3
• 极化性: 37.50532 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4