3-methoxy-1-{4-[4-(2-methylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 509911
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C(CCC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1C
• InChI: InChI=1S/C21H30N2O4/c1-16-4-3-12-23(16)21(25)17-5-7-18(8-6-17)27-19-9-13-22(14-10-19)20(24)11-15-26-2/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: OWIMVSLXPZLDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(2-methylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(2-methylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-{4-[(2-methylpyrrolidin-1-yl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2525309
• LogD (pH = 7.4): 1.2525312
• Log P: 1.2525312
• 摩尔折射率: 104.2279 cm^3
• 极化性: 40.07574 Å^3
• 极化表面积: 59.08 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: 1.69
• LOG S: -3.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6