(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 471188
• 分子式: C25H36FN5O3
• 平均质量: 473.5834432
• 单一同位素质量: 473.28021826
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCCN2CCOCC2)C[C@@H](C1)COc1cc(F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1nccn1C)NCCCN1CCOCC1
• InChI: InChI=1S/C25H36FN5O3/c1-29-9-7-27-24(29)18-31-16-20(19-34-23-5-2-4-22(26)15-23)14-21(17-31)25(32)28-6-3-8-30-10-12-33-13-11-30/h2,4-5,7,9,15,20-21H,3,6,8,10-14,16-19H2,1H3,(H,28,32)/t20-,21+/m0/s1
• InChIKey: ODANTYXIYTVZSD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.028735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1566174
• LogD (pH = 7.4): 0.6482868
• Log P: 1.0455749
• 摩尔折射率: 129.4628 cm^3
• 极化性: 49.973564 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.29
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10