(3R,5S)-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 385885
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)NCC1CCCO1
• InChI: InChI=1S/C24H37N3O3/c28-24(25-16-23-7-4-12-30-23)22-15-21(17-26-10-13-29-14-11-26)18-27(19-22)9-8-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)/t21-,22-,23?/m1/s1
• InChIKey: GTWNISPXZIEWSY-WELAQSEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2255893
• LogD (pH = 7.4): -0.73535436
• Log P: 1.7277414
• 摩尔折射率: 119.66 cm^3
• 极化性: 46.859383 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.09
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8