4-(4-chlorophenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 732894
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(C(=O)NCC2CCOCC2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)NCC1CCOCC1
• InChI: InChI=1S/C18H25ClN2O3/c19-15-1-3-16(4-2-15)24-18(7-9-20-10-8-18)17(22)21-13-14-5-11-23-12-6-14/h1-4,14,20H,5-13H2,(H,21,22)
• InChIKey: HIGIPZFGVLLZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5791317
• LogD (pH = 7.4): -0.5683681
• Log P: 1.6080282
• 摩尔折射率: 93.6192 cm^3
• 极化性: 36.95163 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5