4-(4-chlorophenoxy)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 730205
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C1(=O)N(CCNC(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)CCCO1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H24ClN3O4/c19-14-2-4-15(5-3-14)26-18(6-8-20-9-7-18)16(23)21-10-12-22-11-1-13-25-17(22)24/h2-5,20H,1,6-13H2,(H,21,23)
• InChIKey: URZSAWWEQKJZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2476537
• LogD (pH = 7.4): -1.2368898
• Log P: 0.9395061
• 摩尔折射率: 97.136 cm^3
• 极化性: 38.21484 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6