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

• ChemBase编号: 763419
• 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)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)C
• InChI: InChI=1S/C23H37N3O2/c1-19(2)15-24-23(27)22-14-21(16-25-10-12-28-13-11-25)17-26(18-22)9-8-20-6-4-3-5-7-20/h3-7,19,21-22H,8-18H2,1-2H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: BPEPRRNYFIDIIQ-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3998753
• LogD (pH = 7.4): 0.09035935
• Log P: 2.5534556
• 摩尔折射率: 115.1495 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7