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

• ChemBase编号: 451967
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: N1(C(=O)CCC2CN(Cc3c(Cl)cccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H30ClN3O/c1-22-11-13-24(14-12-22)20(25)9-8-17-5-4-10-23(15-17)16-18-6-2-3-7-19(18)21/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: UVEBOMDKVMPVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2-chlorobenzyl)-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): -1.4176533
• LogD (pH = 7.4): 1.7586565
• Log P: 2.7904508
• 摩尔折射率: 104.5522 cm^3
• 极化性: 40.776188 Å^3
• 极化表面积: 26.79 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: 3.46
• LOG S: -1.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5