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

• ChemBase编号: 620527
• 分子式: C24H37FN4O2
• 平均质量: 432.5745832
• 单一同位素质量: 432.29005466
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)CC(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H37FN4O2/c1-4-29-11-5-6-22(29)13-26-23(30)18-12-19(16-28(15-18)14-17(2)3)24(31)27-21-9-7-20(25)8-10-21/h7-10,17-19,22H,4-6,11-16H2,1-3H3,(H,26,30)(H,27,31)/t18-,19+,22?/m0/s1
• InChIKey: DKTKIUJLTIDLHZ-ZKTCVHQMSA-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-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N'-(4-fluorophenyl)-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.196792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.599072
• LogD (pH = 7.4): -0.8842206
• Log P: 2.876897
• 摩尔折射率: 123.2376 cm^3
• 极化性: 47.134354 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.19
• LOG S: -3.3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6