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

• ChemBase编号: 675453
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H35N3O4/c1-34-13-3-12-28-26(32)22-14-23(18-30(17-22)16-19-6-10-25(31)11-7-19)27(33)29-24-9-8-20-4-2-5-21(20)15-24/h6-11,15,22-23,31H,2-5,12-14,16-18H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1
• InChIKey: HAIHKDBIUHSEFV-XZOQPEGZSA-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-methoxypropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.59225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.032035735
• LogD (pH = 7.4): 1.6185381
• Log P: 2.7303822
• 摩尔折射率: 134.6817 cm^3
• 极化性: 51.158253 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.23
• LOG S: -4.41
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8