(3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 730576
• 分子式: C31H30FN3O2
• 平均质量: 495.5872032
• 单一同位素质量: 495.23220544
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H30FN3O2/c32-27-13-15-28(16-14-27)34-31(37)26-17-25(20-35(21-26)19-22-7-2-1-3-8-22)30(36)33-18-24-11-6-10-23-9-4-5-12-29(23)24/h1-16,25-26H,17-21H2,(H,33,36)(H,34,37)/t25-,26+/m0/s1
• InChIKey: DUFSICAMJIDPGH-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(4-fluorophenyl)-N'-(1-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.183054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9656439
• LogD (pH = 7.4): 3.489406
• Log P: 5.23
• 摩尔折射率: 145.1899 cm^3
• 极化性: 56.46161 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.74
• LOG S: -5.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7