4-(4-chlorophenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 518591
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(C(=O)NCC2OCCCC2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H25ClN2O3/c19-14-4-6-15(7-5-14)24-18(8-10-20-11-9-18)17(22)21-13-16-3-1-2-12-23-16/h4-7,16,20H,1-3,8-13H2,(H,21,22)
• InChIKey: UDNQGRCMWXOTCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1377598
• LogD (pH = 7.4): -0.12698916
• Log P: 2.0493991
• 摩尔折射率: 93.1814 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: 2.46
• LOG S: -3.88
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5