4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 694182
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C20H30N2O3/c1-21(2)19(23)11-12-20(24)22-13-5-7-17(15-22)10-9-16-6-4-8-18(14-16)25-3/h4,6,8,14,17H,5,7,9-13,15H2,1-3H3
• InChIKey: UCNJHFHXUGKFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9629449
• LogD (pH = 7.4): 1.9629451
• Log P: 1.9629451
• 摩尔折射率: 99.142 cm^3
• 极化性: 38.397594 Å^3
• 极化表面积: 49.85 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: 2.63
• LOG S: -2.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6