1-{4-[2-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 377779
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1C(CC)CCCC1)c1c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1CC
• InChI: InChI=1S/C22H32N2O4/c1-3-17-8-6-7-13-24(17)22(26)19-9-4-5-10-20(19)28-18-11-14-23(15-12-18)21(25)16-27-2/h4-5,9-10,17-18H,3,6-8,11-16H2,1-2H3
• InChIKey: IGLZWBCBPFWTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• 别名: 2-ethyl-1-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)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): 1.9826093
• LogD (pH = 7.4): 1.9826094
• Log P: 1.9826094
• 摩尔折射率: 108.6535 cm^3
• 极化性: 41.915985 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: 2.05
• LOG S: -2.65
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4