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

• ChemBase编号: 623411
• 分子式: C27H35FN4O5
• 平均质量: 514.5890032
• 单一同位素质量: 514.25914846
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)COc2cc(F)ccc2)Cc2cc(c(cc2)OC)OC)CCN1
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C27H35FN4O5/c1-35-24-7-6-19(13-25(24)36-2)15-31-16-20(18-37-23-5-3-4-22(28)14-23)12-21(17-31)26(33)29-8-10-32-11-9-30-27(32)34/h3-7,13-14,20-21H,8-12,15-18H2,1-2H3,(H,29,33)(H,30,34)/t20-,21+/m0/s1
• InChIKey: OVRRXXRLEVXBLU-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1377208
• LogD (pH = 7.4): 0.6270403
• Log P: 1.6559006
• 摩尔折射率: 137.1464 cm^3
• 极化性: 52.908226 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.25
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 9