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

• ChemBase编号: 442083
• 分子式: C22H32ClN3O2
• 平均质量: 405.96138
• 单一同位素质量: 405.21830496
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C22H32ClN3O2/c1-24-12-14-25(15-13-24)21(27)10-8-19-5-3-11-26(17-19)22(28)9-7-18-4-2-6-20(23)16-18/h2,4,6,16,19H,3,5,7-15,17H2,1H3
• InChIKey: UNOMZCTXSUFABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[3-(3-chlorophenyl)propanoyl]-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): 1.0067749
• LogD (pH = 7.4): 2.40896
• Log P: 2.5717807
• 摩尔折射率: 113.5337 cm^3
• 极化性: 44.143562 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6