(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 727306
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C29H40N4O3/c34-29(31-9-2-12-32-13-15-35-16-14-32)27-17-24(20-33(21-27)19-23-7-10-30-11-8-23)22-36-28-6-5-25-3-1-4-26(25)18-28/h5-8,10-11,18,24,27H,1-4,9,12-17,19-22H2,(H,31,34)/t24-,27+/m0/s1
• InChIKey: JFDKRWMDSBFYFX-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.518246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9410212
• LogD (pH = 7.4): 1.1634204
• Log P: 2.5145137
• 摩尔折射率: 142.7922 cm^3
• 极化性: 55.458138 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: 3.46
• LOG S: -3.25
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10