(3R,5S)-N3-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 395832
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H32FN3O3/c30-25-9-11-26(12-10-25)32-29(35)24-15-23(28(34)31-16-27-6-3-13-36-27)18-33(19-24)17-20-7-8-21-4-1-2-5-22(21)14-20/h1-2,4-5,7-12,14,23-24,27H,3,6,13,15-19H2,(H,31,34)(H,32,35)/t23-,24+,27?/m0/s1
• InChIKey: KWCOAHXLHGEEIL-RWIDKHAYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(2-naphthylmethyl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.177582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.596194
• LogD (pH = 7.4): 2.0196714
• Log P: 3.9241157
• 摩尔折射率: 138.832 cm^3
• 极化性: 54.175472 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.75
• LOG S: -5.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7