4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide

• ChemBase编号: 854213
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c18-12-4-6-13(7-5-12)23-17(8-10-19-11-9-17)16(22)20-14-2-1-3-15(14)21/h4-7,14-15,19,21H,1-3,8-11H2,(H,20,22)/t14-,15+/m0/s1
• InChIKey: CMRYOCSDXFAUBR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.691679
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7211144
• LogD (pH = 7.4): -0.710314
• Log P: 1.4660395
• 摩尔折射率: 88.1004 cm^3
• 极化性: 35.04549 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.12
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4