1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 840843
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O4/c1-19(10-14-5-6-15-16(9-14)26-13-25-15)7-4-8-22(12-19)17(23)11-20-18(24)21(2)3/h5-6,9H,4,7-8,10-13H2,1-3H3,(H,20,24)
• InChIKey: YQSWWBXARYOQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.768454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.220533
• LogD (pH = 7.4): 1.220533
• Log P: 1.2205331
• 摩尔折射率: 97.0075 cm^3
• 极化性: 37.747 Å^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.37