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

• ChemBase编号: 423960
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: [C@H]1(C(=O)NC2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O3/c26-20-7-9-22(10-8-20)28-25(32)19-13-18(24(31)27-21-3-1-2-4-21)15-29(16-19)14-17-5-11-23(30)12-6-17/h5-12,18-19,21,30H,1-4,13-16H2,(H,27,31)(H,28,32)/t18-,19+/m0/s1
• InChIKey: UVDWFCMBBPSHBQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.574399
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49998552
• LogD (pH = 7.4): 2.1822183
• Log P: 3.24335
• 摩尔折射率: 122.5212 cm^3
• 极化性: 46.603394 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.54
• LOG S: -4.91
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6