(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 770169
• 分子式: C26H36FN3O4
• 平均质量: 473.5801432
• 单一同位素质量: 473.26898487
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCN(C)C
• InChI: InChI=1S/C26H36FN3O4/c1-29(2)11-10-28-26(31)21-12-20(18-34-23-7-5-6-22(27)14-23)16-30(17-21)15-19-8-9-24(32-3)25(13-19)33-4/h5-9,13-14,20-21H,10-12,15-18H2,1-4H3,(H,28,31)/t20-,21+/m0/s1
• InChIKey: RAFUAADOVIJFHF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.750369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9713626
• LogD (pH = 7.4): 0.5418916
• Log P: 2.7104006
• 摩尔折射率: 131.2708 cm^3
• 极化性: 50.92586 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -2.37
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8