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

• ChemBase编号: 707819
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O/c1-16-3-2-9-21(15-16)10-8-19(24)23-13-11-22(12-14-23)18-6-4-17(20)5-7-18/h4-7,16H,2-3,8-15H2,1H3
• InChIKey: MRVQMMNASOYMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(4-chlorophenyl)-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): -0.3073148
• LogD (pH = 7.4): 0.89257765
• Log P: 3.1031985
• 摩尔折射率: 100.3547 cm^3
• 极化性: 38.53569 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: 3.42
• LOG S: -3.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4