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

• ChemBase编号: 598927
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O4/c27-21-5-3-18(4-6-21)14-26-16-19(15-25-7-10-29-11-8-25)12-20(17-26)23(28)24-13-22-2-1-9-30-22/h3-6,19-20,22,27H,1-2,7-17H2,(H,24,28)/t19-,20-,22?/m1/s1
• InChIKey: HUYKNIOMAKLSMQ-JLMWTWJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6912954
• LogD (pH = 7.4): -0.7207283
• Log P: 0.5695829
• 摩尔折射率: 116.8859 cm^3
• 极化性: 45.700943 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -1.31
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7