3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 336901
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(CC1)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-17-6-5-10-20(16-17)11-9-19(23)22-14-12-21(13-15-22)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
• InChIKey: VJPVMUJGYOJTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(3-methyl-1-piperidinyl)propanoyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9143326
• LogD (pH = 7.4): 0.2884954
• Log P: 2.4991539
• 摩尔折射率: 95.5499 cm^3
• 极化性: 36.69458 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4