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

• ChemBase编号: 448653
• 分子式: C32H32FN3O3
• 平均质量: 525.6131832
• 单一同位素质量: 525.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C32H32FN3O3/c33-28-12-14-29(15-13-28)35-32(38)27-19-26(31(37)34-16-17-39-30-8-2-1-3-9-30)21-36(22-27)20-23-10-11-24-6-4-5-7-25(24)18-23/h1-15,18,26-27H,16-17,19-22H2,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: UIYJCNHFOFRNBG-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8216547
• LogD (pH = 7.4): 3.245132
• Log P: 5.149576
• 摩尔折射率: 151.1295 cm^3
• 极化性: 58.968285 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 7.14
• LOG S: -6.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9