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

• ChemBase编号: 445526
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)CC1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2)CC
• InChI: InChI=1S/C22H31N5O4/c1-4-26(5-2)22(28)18-14-27(24-23-18)13-16-7-6-8-25(11-16)12-17-9-19(29-3)21-20(10-17)30-15-31-21/h9-10,14,16H,4-8,11-13,15H2,1-3H3
• InChIKey: DDTNLAKVIYHGMI-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-3-yl}methyl)-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-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-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): -0.388537
• LogD (pH = 7.4): 1.381195
• Log P: 2.1366875
• 摩尔折射率: 128.3284 cm^3
• 极化性: 44.693863 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.85
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5