3-{1-[4-(4-chlorophenoxy)piperidin-4-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 577177
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13(12-16(23)20-2)22(3)17(24)18(8-10-21-11-9-18)25-15-6-4-14(19)5-7-15/h4-7,13,21H,8-12H2,1-3H3,(H,20,23)
• InChIKey: WWLVBGKONYFWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(4-chlorophenoxy)piperidin-4-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-{1-[4-(4-chlorophenoxy)piperidin-4-yl]-N-methylformamido}-N-methylbutanamide
• 别名: 4-(4-chlorophenoxy)-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.665121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2289367
• LogD (pH = 7.4): -1.218164
• Log P: 0.9582219
• 摩尔折射率: 97.1441 cm^3
• 极化性: 38.20662 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6