1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 855602
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2ccncc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-17-3-2-4-19(15-17)16-22-11-13-23(14-12-22)20(24)6-5-18-7-9-21-10-8-18/h2-4,7-10,15H,5-6,11-14,16H2,1H3
• InChIKey: AZOPXZUMNAEWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7797377
• LogD (pH = 7.4): 2.362798
• Log P: 2.563314
• 摩尔折射率: 97.1292 cm^3
• 极化性: 37.538322 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5