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

• ChemBase编号: 671454
• 分子式: C30H40N4O3
• 平均质量: 504.6636
• 单一同位素质量: 504.31004116
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C30H40N4O3/c35-29(31-12-5-13-33-14-16-37-17-15-33)26-18-27(22-34(21-26)20-23-6-2-1-3-7-23)30(36)32-28-11-10-24-8-4-9-25(24)19-28/h1-3,6-7,10-11,19,26-27H,4-5,8-9,12-18,20-22H2,(H,31,35)(H,32,36)/t26-,27+/m0/s1
• InChIKey: ODQNGZYBLDVTAG-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5561221
• LogD (pH = 7.4): 1.3070769
• Log P: 3.2411373
• 摩尔折射率: 148.7509 cm^3
• 极化性: 56.87891 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: 5.08
• LOG S: -3.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9