(3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 682056
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCCC)C[C@@H](C1)COc1cc(F)ccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1nccn1C
• InChI: InChI=1S/C22H31FN4O2/c1-3-4-8-25-22(28)18-11-17(16-29-20-7-5-6-19(23)12-20)13-27(14-18)15-21-24-9-10-26(21)2/h5-7,9-10,12,17-18H,3-4,8,11,13-16H2,1-2H3,(H,25,28)/t17-,18+/m0/s1
• InChIKey: OZZRRGIKZHDPTP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-5-[(3-fluorophenoxy)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.00905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8203415
• LogD (pH = 7.4): 2.2587438
• Log P: 2.50937
• 摩尔折射率: 111.3774 cm^3
• 极化性: 42.943096 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7