1-[4-(4-methylphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 431886
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H31N3O/c1-17-5-7-19(8-6-17)22-12-14-23(15-13-22)20(24)9-11-21-10-3-4-18(2)16-21/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: LKWOTSOHEJWLCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4069337
• LogD (pH = 7.4): 0.80183977
• Log P: 3.0125751
• 摩尔折射率: 100.5911 cm^3
• 极化性: 38.45942 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: 3.04
• LOG S: -3.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4