3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide

• ChemBase编号: 423664
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@@H]2[C@H](NC(C)C)CC2)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H34N4O/c1-16(2)22-19-7-8-20(19)23-21(26)9-10-24-11-13-25(14-12-24)18-6-4-5-17(3)15-18/h4-6,15-16,19-20,22H,7-14H2,1-3H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: PJLCNUUICUWNAJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.9283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2232792
• LogD (pH = 7.4): -0.5127688
• Log P: 2.5078714
• 摩尔折射率: 107.854 cm^3
• 极化性: 41.82917 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7