2-methoxy-1-{4-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 738953
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCN(CCC1)C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-22-10-3-11-24(15-14-22)21(26)17-4-6-18(7-5-17)28-19-8-12-23(13-9-19)20(25)16-27-2/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: JPDIMAIPPPOAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.247437
• LogD (pH = 7.4): -0.5015677
• Log P: 0.10022522
• 摩尔折射率: 108.4842 cm^3
• 极化性: 41.604748 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -0.46
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4