(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 611956
• 分子式: C25H39N3O5
• 平均质量: 461.59426
• 单一同位素质量: 461.28897136
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H39N3O5/c1-30-23-6-5-19(13-24(23)31-2)15-28-17-20(16-27-7-10-32-11-8-27)12-21(18-28)25(29)26-14-22-4-3-9-33-22/h5-6,13,20-22H,3-4,7-12,14-18H2,1-2H3,(H,26,29)/t20-,21-,22?/m1/s1
• InChIKey: DVQKVQTWLVRJFW-JAZPPYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-(4-morpholinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.3325615
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5888798
• LogD (pH = 7.4): -0.4667655
• Log P: 1.1237377
• 摩尔折射率: 127.8314 cm^3
• 极化性: 50.139515 Å^3

Provided by Chembridge

• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.1