(3S,5R)-N3-cyclopentyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 745922
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: [C@H]1(C(=O)NC2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NC1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O2/c33-28(30-26-11-4-5-12-26)24-17-25(20-32(19-24)16-15-21-7-2-1-3-8-21)29(34)31-27-14-13-22-9-6-10-23(22)18-27/h1-3,7-8,13-14,18,24-26H,4-6,9-12,15-17,19-20H2,(H,30,33)(H,31,34)/t24-,25+/m0/s1
• InChIKey: YFTMPEHAVFGDAW-LOSJGSFVSA-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-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclopentyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclopentyl-N'-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.263916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6526804
• LogD (pH = 7.4): 2.9763782
• Log P: 5.0243964
• 摩尔折射率: 137.9601 cm^3
• 极化性: 52.75219 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.13
• LOG S: -6.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7