(3R,5S)-N-cyclohexyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 447198
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)([C@@H]1C[C@H](COc2cc(F)ccc2)CNC1)NC1CCCCC1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CNC[C@@H](C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H27FN2O2/c20-16-5-4-8-18(10-16)24-13-14-9-15(12-21-11-14)19(23)22-17-6-2-1-3-7-17/h4-5,8,10,14-15,17,21H,1-3,6-7,9,11-13H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: SRORWVMGLWAVDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclohexyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclohexyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclohexyl-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.933412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45480174
• LogD (pH = 7.4): 0.72971743
• Log P: 2.698848
• 摩尔折射率: 91.4322 cm^3
• 极化性: 35.88307 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.92
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5