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

• ChemBase编号: 676849
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C30H41N3O3/c34-30(31-12-5-13-32-14-16-35-17-15-32)28-18-25(21-33(22-28)20-24-6-2-1-3-7-24)23-36-29-11-10-26-8-4-9-27(26)19-29/h1-3,6-7,10-11,19,25,28H,4-5,8-9,12-18,20-23H2,(H,31,34)/t25-,28+/m0/s1
• InChIKey: QRIHGAOTNGFYJB-LBNVMWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.028484
• LogD (pH = 7.4): 1.8826123
• Log P: 3.732186
• 摩尔折射率: 144.9491 cm^3
• 极化性: 56.365513 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -3.96
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10