(3R,5R)-N-(2-methylpropyl)-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 647153
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1)C
• InChI: InChI=1S/C23H37N3O/c1-19(2)15-24-23(27)22-14-21(16-25-11-6-7-12-25)17-26(18-22)13-10-20-8-4-3-5-9-20/h3-5,8-9,19,21-22H,6-7,10-18H2,1-2H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: LTOKXLFFZSXEDC-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.191647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6586087
• LogD (pH = 7.4): -0.0983638
• Log P: 3.1777534
• 摩尔折射率: 113.616 cm^3
• 极化性: 44.390083 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7