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

• ChemBase编号: 538880
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nc[nH]1)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O2/c1-14-16(21-12-20-14)10-22-7-3-6-19(2,11-22)9-15-4-5-17-18(8-15)24-13-23-17/h4-5,8,12H,3,6-7,9-11,13H2,1-2H3,(H,20,21)
• InChIKey: BMWQSDYCCBCQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36871147
• LogD (pH = 7.4): 1.4964632
• Log P: 2.6424897
• 摩尔折射率: 93.4991 cm^3
• 极化性: 36.41435 Å^3
• 极化表面积: 50.38 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: 3.22
• LOG S: -4.0
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4