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

• ChemBase编号: 415003
• 分子式: C29H38N4O4
• 平均质量: 506.63642
• 单一同位素质量: 506.28930572
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCN1CCOCC1
• InChI: InChI=1S/C29H38N4O4/c34-27-8-4-21(5-9-27)18-33-19-24(28(35)30-10-11-32-12-14-37-15-13-32)16-25(20-33)29(36)31-26-7-6-22-2-1-3-23(22)17-26/h4-9,17,24-25,34H,1-3,10-16,18-20H2,(H,30,35)(H,31,36)/t24-,25+/m0/s1
• InChIKey: ILOLRFNWUCDMIU-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.592392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9464164
• LogD (pH = 7.4): 1.3841866
• Log P: 2.5169947
• 摩尔折射率: 145.8664 cm^3
• 极化性: 55.640274 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.28
• LOG S: -3.22
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8