N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 662622
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H33N3O/c1-17-4-2-6-19(16-17)25-14-12-24(13-15-25)11-10-22(26)23-21-9-8-18-5-3-7-20(18)21/h2,4,6,16,18,20-21H,3,5,7-15H2,1H3,(H,23,26)/t18-,20-,21-/m0/s1
• InChIKey: YPGSRMWXAAYKFK-JBACZVJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.92214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0267804
• LogD (pH = 7.4): 2.797184
• Log P: 3.5610967
• 摩尔折射率: 107.313 cm^3
• 极化性: 41.41522 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5