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

• ChemBase编号: 329821
• 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(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN3O/c1-16-4-3-8-21(15-16)9-7-19(24)23-12-10-22(11-13-23)18-6-2-5-17(20)14-18/h2,5-6,14,16H,3-4,7-13,15H2,1H3
• InChIKey: PVPURIIUNFQNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(3-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): -0.3066913
• LogD (pH = 7.4): 0.8925855
• Log P: 3.1031985
• 摩尔折射率: 100.3547 cm^3
• 极化性: 38.547848 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: -4.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4