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

• ChemBase编号: 692574
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-30(2)15-7-14-29-28(32)26-16-23(19-31(20-26)18-22-8-4-3-5-9-22)21-33-27-13-12-24-10-6-11-25(24)17-27/h3-5,8-9,12-13,17,23,26H,6-7,10-11,14-16,18-21H2,1-2H3,(H,29,32)/t23-,26+/m0/s1
• InChIKey: QZKMCAKQSLPZHP-JYFHCDHNSA-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-(dimethylamino)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.841147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6206722
• LogD (pH = 7.4): 0.35512102
• Log P: 3.9506865
• 摩尔折射率: 135.8746 cm^3
• 极化性: 52.735497 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 5.09
• LOG S: -4.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9