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

• ChemBase编号: 560957
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(C(N1CCCC1)(C)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,22-12-4-5-13-22)19(23)21-14-10-18(11-15-21)25-17-8-6-16(24-3)7-9-17/h6-9,18H,4-5,10-15H2,1-3H3
• InChIKey: ZZBIVHHYNKPQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(4-methoxyphenoxy)-1-[2-methyl-2-(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): -0.78878814
• LogD (pH = 7.4): 0.9269768
• Log P: 2.21043
• 摩尔折射率: 98.8839 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5