(3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 633207
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)N(C)C)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-13(2)10-23-11-14(9-15(12-23)19(25)22(3)4)18(24)21-17-7-5-16(20)6-8-17/h5-8,13-15H,9-12H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: NDPOOWYOXXLTTH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(4-fluorophenyl)-1-isobutyl-N,N-dimethyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.22198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1987927
• LogD (pH = 7.4): -0.27546012
• Log P: 2.259556
• 摩尔折射率: 98.1554 cm^3
• 极化性: 37.138985 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4