(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 622946
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O3/c32-26-11-7-20(8-12-26)17-30-18-23(15-24(19-30)28(34)31-13-2-1-3-14-31)27(33)29-25-10-9-21-5-4-6-22(21)16-25/h7-12,16,23-24,32H,1-6,13-15,17-19H2,(H,29,33)/t23-,24+/m1/s1
• InChIKey: BJFOXSWOHDRUPD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.59949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0101647
• LogD (pH = 7.4): 2.6480415
• Log P: 3.7772024
• 摩尔折射率: 135.8115 cm^3
• 极化性: 51.578117 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.12
• LOG S: -5.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5