2-methoxy-1-{4-[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 771746
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C22H30N2O4/c1-3-5-18-6-4-13-24(18)22(26)17-7-9-19(10-8-17)28-20-11-14-23(15-12-20)21(25)16-27-2/h4,6-10,18,20H,3,5,11-16H2,1-2H3
• InChIKey: OJFGOQGVGNRIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-{4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9325026
• LogD (pH = 7.4): 1.9325027
• Log P: 1.9325027
• 摩尔折射率: 109.4621 cm^3
• 极化性: 41.66923 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7