1-{4-[4-(4-ethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 632363
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCN(CC1)CC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H31N3O4/c1-4-22-11-13-24(14-12-22)21(26)17-5-6-19(20(15-17)27-3)28-18-7-9-23(10-8-18)16(2)25/h5-6,15,18H,4,7-14H2,1-3H3
• InChIKey: OFOJVKBPOYPQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(4-ethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(4-ethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• 别名: 1-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1918327
• LogD (pH = 7.4): 0.23715812
• Log P: 0.4135237
• 摩尔折射率: 108.3772 cm^3
• 极化性: 41.590446 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: 0.42
• LOG S: -0.92
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3