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

• ChemBase编号: 394990
• 分子式: C30H40N4O4
• 平均质量: 520.663
• 单一同位素质量: 520.30495578
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C30H40N4O4/c35-28-9-5-22(6-10-28)19-34-20-25(29(36)31-11-2-12-33-13-15-38-16-14-33)17-26(21-34)30(37)32-27-8-7-23-3-1-4-24(23)18-27/h5-10,18,25-26,35H,1-4,11-17,19-21H2,(H,31,36)(H,32,37)/t25-,26+/m0/s1
• InChIKey: KCYYZNBYYUIFMA-IZZNHLLZSA-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-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-[3-(4-morpholinyl)propyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.5933695
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6980503
• LogD (pH = 7.4): 1.319047
• Log P: 2.5731921
• 摩尔折射率: 150.7318 cm^3
• 极化性: 57.48113 Å^3
• 极化表面积: 94.14 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: 6
• 质子供体: 3
• Log P: 4.42
• LOG S: -3.6
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 9