1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 676700
• 分子式: C22H30ClN5O
• 平均质量: 415.9595
• 单一同位素质量: 415.21388829
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H30ClN5O/c1-25-16-18(15-24-25)7-8-22(29)28-9-3-6-21(17-28)27-12-10-26(11-13-27)20-5-2-4-19(23)14-20/h2,4-5,14-16,21H,3,6-13,17H2,1H3
• InChIKey: IVJKDZYZSAYYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(3-chlorophenyl)-4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.827305
• LogD (pH = 7.4): 2.5143065
• Log P: 2.950326
• 摩尔折射率: 129.0693 cm^3
• 极化性: 44.873898 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.19
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5