N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 380488
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)CN(C1CCNCC1)C
• Canonical SMILES: O=C(CN(C1CCNCC1)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-23(17-10-12-21-13-11-17)14-20(24)22-18-8-5-9-19(18)25-15-16-6-3-2-4-7-16/h2-4,6-7,17-19,21H,5,8-15H2,1H3,(H,22,24)/t18-,19-/m1/s1
• InChIKey: YVACCHSTVPTKHC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 14.506766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9442825
• LogD (pH = 7.4): -1.3759414
• Log P: 1.3760422
• 摩尔折射率: 100.0865 cm^3
• 极化性: 39.604935 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7