(3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 386868
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O3/c1-2-3-12-26-23(30)18-13-19(24(31)27-21-8-6-20(25)7-9-21)16-28(15-18)14-17-4-10-22(29)11-5-17/h4-11,18-19,29H,2-3,12-16H2,1H3,(H,26,30)(H,27,31)/t18-,19+/m0/s1
• InChIKey: LDWKFRYSDULADD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-butyl-N'-(4-fluorophenyl)-1-(4-hydroxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.582215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44322792
• LogD (pH = 7.4): 2.1115513
• Log P: 3.1964736
• 摩尔折射率: 119.9816 cm^3
• 极化性: 45.488476 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 4.65
• LOG S: -4.19
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6