(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 682449
• 分子式: C34H42N4O3
• 平均质量: 554.72228
• 单一同位素质量: 554.32569122
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C34H42N4O3/c39-33(35-13-4-14-37-15-17-41-18-16-37)30-20-31(34(40)36-32-12-11-27-7-3-8-29(27)21-32)24-38(23-30)22-25-9-10-26-5-1-2-6-28(26)19-25/h1-2,5-6,9-12,19,21,30-31H,3-4,7-8,13-18,20,22-24H2,(H,35,39)(H,36,40)/t30-,31+/m0/s1
• InChIKey: QGHBNLFSCHGAGB-IOWSJCHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[3-(4-morpholinyl)propyl]-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.266793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.626221
• LogD (pH = 7.4): 2.1316757
• Log P: 4.230614
• 摩尔折射率: 165.2011 cm^3
• 极化性: 64.40704 Å^3
• 极化表面积: 73.91 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: 6.26
• LOG S: -4.8
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9