1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea

• ChemBase编号: 492250
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)21-19(23)20-11-16-4-3-7-22(13-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: SRABCDQLDZTNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea
• IUPAC传统名: 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-3-isopropylurea
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.936516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0116936
• LogD (pH = 7.4): 0.7624391
• Log P: 1.6234705
• 摩尔折射率: 97.8437 cm^3
• 极化性: 38.034607 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5