N,N-diethyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 344142
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cc(OC)c2c(c1)OCO2)CC
• InChI: InChI=1S/C21H29N5O4/c1-4-25(5-2)21(27)17-13-26(23-22-17)16-6-8-24(9-7-16)12-15-10-18(28-3)20-19(11-15)29-14-30-20/h10-11,13,16H,4-9,12,14H2,1-3H3
• InChIKey: ZAYDEBICZHLLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5321529
• LogD (pH = 7.4): 1.1687614
• Log P: 1.6345302
• 摩尔折射率: 123.6092 cm^3
• 极化性: 42.859737 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.8
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4