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

• ChemBase编号: 863690
• 分子式: C33H41N3O3
• 平均质量: 527.69694
• 单一同位素质量: 527.31479219
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc2c(c1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C33H41N3O3/c37-33(34-12-13-35-14-16-38-17-15-35)31-19-26(24-39-32-11-10-28-6-3-7-30(28)20-32)22-36(23-31)21-25-8-9-27-4-1-2-5-29(27)18-25/h1-2,4-5,8-11,18,20,26,31H,3,6-7,12-17,19,21-24H2,(H,34,37)/t26-,31+/m0/s1
• InChIKey: JQMCKLADFBBLLS-SUYBVONHSA-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-[2-(morpholin-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(morpholin-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(4-morpholinyl)ethyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.667051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64731395
• LogD (pH = 7.4): 2.7783852
• Log P: 4.661703
• 摩尔折射率: 156.5339 cm^3
• 极化性: 62.060608 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.99
• LOG S: -4.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9