(1R,2S)-N-methyl-2-[4-(4-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 439664
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O3/c1-15-7-9-16(10-8-15)26-17-11-13-23(14-12-17)21(25)19-6-4-3-5-18(19)20(24)22-2/h7-10,17-19H,3-6,11-14H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: KIQGQHHQETVELC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-[4-(4-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-methyl-2-[4-(4-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-methyl-2-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.794694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3356752
• LogD (pH = 7.4): 2.3356767
• Log P: 2.3356767
• 摩尔折射率: 101.4457 cm^3
• 极化性: 39.511444 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: 2.54
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4