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

• ChemBase编号: 823350
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)CN(C(=O)N)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: NC(=O)N(CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H25N3O4/c1-18(9-13-4-5-14-15(8-13)25-12-24-14)6-3-7-21(11-18)16(22)10-20(2)17(19)23/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,19,23)
• InChIKey: GXAHPYCIZOWULV-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}-1-methylurea
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1-methylurea
• 别名: N-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-N-methylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.836445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.996857
• LogD (pH = 7.4): 0.996857
• Log P: 0.996857
• 摩尔折射率: 92.1108 cm^3
• 极化性: 35.91291 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.87
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4