3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 411936
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2CCN(c3ccc(cc3)OC)CC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O2/c1-29-23-9-7-21(8-10-23)25-17-12-22(13-18-25)27-16-4-5-20(19-27)6-11-24(28)26-14-2-3-15-26/h7-10,20,22H,2-6,11-19H2,1H3
• InChIKey: JRPYTPFYHAQWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(4-methoxyphenyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6738804
• LogD (pH = 7.4): 0.47878015
• Log P: 2.7808661
• 摩尔折射率: 119.0385 cm^3
• 极化性: 45.843296 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5