1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 738681
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C(CN1CCCC1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16(15-21-11-3-4-12-21)20(23)22-13-9-19(10-14-22)25-18-7-5-17(24-2)6-8-18/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: OSPYYJZMAKJXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(4-methoxyphenoxy)-1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4420508
• LogD (pH = 7.4): -0.33850983
• Log P: 1.9888988
• 摩尔折射率: 98.9506 cm^3
• 极化性: 38.738518 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6