(3R,5S)-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 782135
• 分子式: C26H35FN4O3
• 平均质量: 470.5795032
• 单一同位素质量: 470.26931922
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C26H35FN4O3/c27-24-3-1-4-25(16-24)34-20-22-15-23(19-31(18-22)17-21-5-8-28-9-6-21)26(32)29-7-2-10-30-11-13-33-14-12-30/h1,3-6,8-9,16,22-23H,2,7,10-15,17-20H2,(H,29,32)/t22-,23+/m0/s1
• InChIKey: SHRRNHSTSBQCKQ-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.741618
• LogD (pH = 7.4): 0.37863582
• Log P: 1.64953
• 摩尔折射率: 130.1274 cm^3
• 极化性: 50.479446 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.45
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10