(1R,2S)-2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 781888
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C(=O)(N1CCC(Oc2cc(F)ccc2)CC1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c1-22-19(24)17-7-2-3-8-18(17)20(25)23-11-9-15(10-12-23)26-16-6-4-5-14(21)13-16/h4-6,13,15,17-18H,2-3,7-12H2,1H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: BGSBYQGAJKUMIG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.764265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9649558
• LogD (pH = 7.4): 1.9649571
• Log P: 1.9649571
• 摩尔折射率: 96.6209 cm^3
• 极化性: 37.440075 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4