1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 337442
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c25-19(20-14-2-3-14)16-11-24(22-21-16)15-5-7-23(8-6-15)10-13-1-4-17-18(9-13)27-12-26-17/h1,4,9,11,14-15H,2-3,5-8,10,12H2,(H,20,25)
• InChIKey: UHBBKUFDZCYDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.080655
• LogD (pH = 7.4): 0.6745041
• Log P: 1.3204739
• 摩尔折射率: 109.9633 cm^3
• 极化性: 37.766563 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: 2.07
• LOG S: -3.34
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5