3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 333949
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)CCOC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO3/c1-21-12-10-18(20)19-11-4-6-16(14-19)9-8-15-5-3-7-17(13-15)22-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: PVFYNEYJYWABDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-(3-methoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5605638
• LogD (pH = 7.4): 2.560564
• Log P: 2.560564
• 摩尔折射率: 87.7859 cm^3
• 极化性: 34.19639 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.79
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5