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

• ChemBase编号: 471670
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCCn1ccnc1C
• InChI: InChI=1S/C22H29N3O3/c1-17-23-9-12-24(17)10-3-5-21(26)25-11-4-8-22(2,15-25)14-18-6-7-19-20(13-18)28-16-27-19/h6-7,9,12-13H,3-5,8,10-11,14-16H2,1-2H3
• InChIKey: HVUJRLWSNDGZAM-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-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6276193
• LogD (pH = 7.4): 2.3954625
• Log P: 2.6405292
• 摩尔折射率: 106.9794 cm^3
• 极化性: 41.70255 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: 3.29
• LOG S: -6.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6