(3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 463175
• 分子式: C28H37FN4O2
• 平均质量: 480.6173832
• 单一同位素质量: 480.29005466
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)CCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H37FN4O2/c1-2-33-15-6-9-26(33)18-30-27(34)22-17-23(28(35)31-25-12-10-24(29)11-13-25)20-32(19-22)16-14-21-7-4-3-5-8-21/h3-5,7-8,10-13,22-23,26H,2,6,9,14-20H2,1H3,(H,30,34)(H,31,35)/t22-,23+,26?/m0/s1
• InChIKey: OVMHMJBLDRDMML-MXKXXCEUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N'-(4-fluorophenyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.193991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.753944
• LogD (pH = 7.4): 0.27712905
• Log P: 3.645728
• 摩尔折射率: 138.861 cm^3
• 极化性: 52.961983 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 5.83
• LOG S: -4.21
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8