1-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 690459
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-21-12-14-22(15-13-21)20(25)23-11-5-8-18(16-23)19(24)10-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: WAFWHMOWBBNURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.635517
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4389818
• LogD (pH = 7.4): 2.1891038
• Log P: 2.215542
• 摩尔折射率: 99.8814 cm^3
• 极化性: 38.594887 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: 2.07
• LOG S: -3.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4