1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 434346
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1(c(ncc1)C)CC1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H22ClN3O2/c1-13-20-4-6-22(13)10-14-3-2-5-21(9-14)11-15-7-17-18(8-16(15)19)24-12-23-17/h4,6-8,14H,2-3,5,9-12H2,1H3
• InChIKey: AJXRWAXTEROYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3493307
• LogD (pH = 7.4): 1.938428
• Log P: 2.6822314
• 摩尔折射率: 93.7048 cm^3
• 极化性: 36.448856 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.72
• LOG S: -3.05
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4