1-(4-{4-methoxy-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 485924
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: c1(C(=O)N2CCN(CC2)CCOC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33N3O5/c1-17(26)24-8-6-18(7-9-24)30-21-5-4-19(29-3)16-20(21)22(27)25-12-10-23(11-13-25)14-15-28-2/h4-5,16,18H,6-15H2,1-3H3
• InChIKey: KJZXGSDFHJJCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methoxy-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methoxy-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1640965
• LogD (pH = 7.4): -0.060679927
• Log P: 0.0097402455
• 摩尔折射率: 114.6721 cm^3
• 极化性: 44.141804 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.43
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5