2-(4-methoxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 858673
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC(CN2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-23-18-8-6-16(7-9-18)13-19(22)21-12-4-5-17(15-21)14-20-10-2-3-11-20/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: FGGROIXRPQVGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4-methoxyphenyl)acetyl]-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4014908
• LogD (pH = 7.4): -0.29296178
• Log P: 2.0284934
• 摩尔折射率: 93.1557 cm^3
• 极化性: 36.221375 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4