[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 393550
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C21H31N5O2/c1-15(17-4-5-18-19(13-17)28-11-10-27-18)25(2)14-21-24-23-20(26(21)3)12-16-6-8-22-9-7-16/h4-5,13,15-16,22H,6-12,14H2,1-3H3
• InChIKey: UNMUEZSUGMTLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9984858
• LogD (pH = 7.4): -1.615881
• Log P: 1.2019882
• 摩尔折射率: 111.4316 cm^3
• 极化性: 42.58231 Å^3
• 极化表面积: 64.44 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.95
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 6