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

• ChemBase编号: 721722
• 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)NC2CCCC2)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)NC1CCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O3/c32-26-12-8-19(9-13-26)16-31-17-22(27(33)29-24-6-1-2-7-24)14-23(18-31)28(34)30-25-11-10-20-4-3-5-21(20)15-25/h8-13,15,22-24,32H,1-7,14,16-18H2,(H,29,33)(H,30,34)/t22-,23+/m0/s1
• InChIKey: JTTKXFZUMYJCSF-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.583514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3349864
• LogD (pH = 7.4): 3.0010066
• Log P: 4.0896244
• 摩尔折射率: 135.186 cm^3
• 极化性: 51.578117 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 5.15
• LOG S: -5.71
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6