methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 543472
• 分子式: C21H30ClN3O5
• 平均质量: 439.933
• 单一同位素质量: 439.18739876
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H30ClN3O5/c1-24(2)13-10-23-21(28)15-4-5-18(17(22)14-15)30-16-8-11-25(12-9-16)19(26)6-7-20(27)29-3/h4-5,14,16H,6-13H2,1-3H3,(H,23,28)
• InChIKey: YUANDMZWEPGRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-{4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1507416
• LogD (pH = 7.4): -0.40216506
• Log P: 0.73703736
• 摩尔折射率: 114.7049 cm^3
• 极化性: 44.35968 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8