1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 383199
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O3/c1-22(14-18-5-6-19-20(13-18)28-17-27-19)7-3-10-25(16-22)21(26)15-24-9-4-8-23(2)11-12-24/h5-6,13H,3-4,7-12,14-17H2,1-2H3
• InChIKey: AAYDUPRMKIBNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99388987
• LogD (pH = 7.4): 0.7462221
• Log P: 2.0105875
• 摩尔折射率: 110.0784 cm^3
• 极化性: 43.21724 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.76
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4