1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 767649
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CC2)C(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCCN1C(=O)C1CC1
• InChI: InChI=1S/C22H31N3O2/c1-17-5-4-6-18(15-17)16-23-11-13-24(14-12-23)22(27)20-7-2-3-10-25(20)21(26)19-8-9-19/h4-6,15,19-20H,2-3,7-14,16H2,1H3
• InChIKey: YTVZSTKOTQYMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-2-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-{[1-(cyclopropylcarbonyl)-2-piperidinyl]carbonyl}-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9025974
• LogD (pH = 7.4): 2.3013918
• Log P: 2.4625893
• 摩尔折射率: 106.9499 cm^3
• 极化性: 41.47005 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4