1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 447980
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCCn2cncc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCCn1cncc1
• InChI: InChI=1S/C21H27N3O3/c1-21(13-17-5-6-18-19(12-17)27-16-26-18)7-3-10-24(14-21)20(25)4-2-9-23-11-8-22-15-23/h5-6,8,11-12,15H,2-4,7,9-10,13-14,16H2,1H3
• InChIKey: FPCMDTGUSJCEKU-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]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[4-(1H-imidazol-1-yl)butanoyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9845997
• LogD (pH = 7.4): 2.4487662
• Log P: 2.5174646
• 摩尔折射率: 102.5387 cm^3
• 极化性: 39.9399 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.54
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6