3-{1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 420749
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClN3O2/c1-23-10-12-24(13-11-23)20(26)8-7-17-5-3-9-25(16-17)21(27)15-18-4-2-6-19(22)14-18/h2,4,6,14,17H,3,5,7-13,15-16H2,1H3
• InChIKey: WWBSLNFCGWAMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-chlorophenyl)acetyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5622064
• LogD (pH = 7.4): 1.9643915
• Log P: 2.1272118
• 摩尔折射率: 108.9327 cm^3
• 极化性: 42.30317 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5