4-(4-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 398939
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)CCC)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O2/c1-3-11-22-14-10-20-19(22)15-21-12-8-18(9-13-21)24-17-6-4-16(23-2)5-7-17/h4-7,10,14,18H,3,8-9,11-13,15H2,1-2H3
• InChIKey: AOYBARTYLMKVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-(4-methoxyphenoxy)-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 4-(4-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1802396
• LogD (pH = 7.4): 2.355098
• Log P: 2.4668853
• 摩尔折射率: 95.4992 cm^3
• 极化性: 37.219162 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: 3.33
• LOG S: -3.44
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7