3-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine

• ChemBase编号: 509375
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1cn(cc1)CC1CN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C19H27N3O2/c1-23-14-18-10-16(5-6-19(18)24-2)11-21-8-3-4-17(12-21)13-22-9-7-20-15-22/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3
• InChIKey: XDAQBUJIHJEPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2965657
• LogD (pH = 7.4): 0.631007
• Log P: 2.049994
• 摩尔折射率: 96.7227 cm^3
• 极化性: 37.228374 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.05
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7