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

• ChemBase编号: 406098
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C23H37N3O2/c1-2-3-10-24-23(27)22-16-21(17-25-12-14-28-15-13-25)18-26(19-22)11-9-20-7-5-4-6-8-20/h4-8,21-22H,2-3,9-19H2,1H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: NWCWBWQGJUVGSN-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.087563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3202794
• LogD (pH = 7.4): 0.16995515
• Log P: 2.6330514
• 摩尔折射率: 115.2789 cm^3
• 极化性: 45.06256 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7