(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 719788
• 分子式: C30H35N3O4S
• 平均质量: 533.6816
• 单一同位素质量: 533.23482762
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2sccc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCc1cccs1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H35N3O4S/c1-36-27-11-8-20(13-28(27)37-2)17-33-18-23(29(34)31-16-26-7-4-12-38-26)14-24(19-33)30(35)32-25-10-9-21-5-3-6-22(21)15-25/h4,7-13,15,23-24H,3,5-6,14,16-19H2,1-2H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: TVSSIPCWDRFGOP-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(2-thienylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.196059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8020984
• LogD (pH = 7.4): 3.5476487
• Log P: 4.7030454
• 摩尔折射率: 151.2208 cm^3
• 极化性: 57.62076 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 5.48
• LOG S: -5.03
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7