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

• ChemBase编号: 613793
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl)NC1CC1
• InChI: InChI=1S/C19H22ClN5O3/c20-15-8-18-17(27-11-28-18)7-12(15)9-24-5-3-14(4-6-24)25-10-16(22-23-25)19(26)21-13-1-2-13/h7-8,10,13-14H,1-6,9,11H2,(H,21,26)
• InChIKey: NLDDWNCAYNYKAQ-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-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19289501
• LogD (pH = 7.4): 1.6999252
• Log P: 1.9245186
• 摩尔折射率: 114.7681 cm^3
• 极化性: 39.68553 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: 1.25
• LOG S: -3.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5