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

• ChemBase编号: 468229
• 分子式: C20H26ClN5O3
• 平均质量: 419.90514
• 单一同位素质量: 419.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl)CC
• InChI: InChI=1S/C20H26ClN5O3/c1-3-25(4-2)20(27)17-12-26(23-22-17)15-5-7-24(8-6-15)11-14-9-18-19(10-16(14)21)29-13-28-18/h9-10,12,15H,3-8,11,13H2,1-2H3
• InChIKey: IMWUSCUOUWQSND-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,N-diethyl-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,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6653517
• LogD (pH = 7.4): 2.1719713
• Log P: 2.3962462
• 摩尔折射率: 121.9508 cm^3
• 极化性: 42.22932 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.49
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4