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

• ChemBase编号: 617556
• 分子式: C28H38FN3O5
• 平均质量: 515.6168232
• 单一同位素质量: 515.27954955
• SMILES: [C@H]1(C(=O)NCCN2CCOCC2)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)NCCN1CCOCC1
• InChI: InChI=1S/C28H38FN3O5/c1-34-26-7-6-21(15-27(26)35-2)17-32-18-22(20-37-25-5-3-4-24(29)16-25)14-23(19-32)28(33)30-8-9-31-10-12-36-13-11-31/h3-7,15-16,22-23H,8-14,17-20H2,1-2H3,(H,30,33)/t22-,23+/m0/s1
• InChIKey: HTBKVZSOJDRMDW-XZOQPEGZSA-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-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(morpholin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-N-[2-(4-morpholinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.73383
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0032657
• LogD (pH = 7.4): 1.441522
• Log P: 2.4919002
• 摩尔折射率: 140.3453 cm^3
• 极化性: 54.588066 Å^3
• 极化表面积: 72.5 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: 7
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.16
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9