(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 640994
• 分子式: C29H40FN3O5
• 平均质量: 529.6434032
• 单一同位素质量: 529.29519962
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C29H40FN3O5/c1-35-27-8-7-22(16-28(27)36-2)18-33-19-23(21-38-26-6-3-5-25(30)17-26)15-24(20-33)29(34)31-9-4-10-32-11-13-37-14-12-32/h3,5-8,16-17,23-24H,4,9-15,18-21H2,1-2H3,(H,31,34)/t23-,24+/m0/s1
• InChIKey: JQUTYDZFUOGYDW-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826363
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7549255
• LogD (pH = 7.4): 1.3763379
• Log P: 2.5518599
• 摩尔折射率: 145.2107 cm^3
• 极化性: 56.42516 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.27
• LOG S: -2.57
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 10