N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 788908
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C19H25N5O4/c1-26-16-8-18-17(27-5-6-28-18)7-14(16)10-21-19(25)15-12-24(23-22-15)11-13-3-2-4-20-9-13/h7-8,12-13,20H,2-6,9-11H2,1H3,(H,21,25)
• InChIKey: CVAQRGMMNNPLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5247474
• LogD (pH = 7.4): -2.0528579
• Log P: 0.5467705
• 摩尔折射率: 113.8303 cm^3
• 极化性: 39.195335 Å^3
• 极化表面积: 99.53 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: 2
• Log P: 0.83
• LOG S: -2.74
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 6