1-(3-chlorophenyl)-4-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 561791
• 分子式: C25H28ClN5O
• 平均质量: 449.97572
• 单一同位素质量: 449.19823822
• SMILES: C(=O)(N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C25H28ClN5O/c26-19-5-3-6-20(17-19)29-13-15-30(16-14-29)21-7-4-12-31(18-21)25(32)23-9-2-1-8-22(23)24-27-10-11-28-24/h1-3,5-6,8-11,17,21H,4,7,12-16,18H2,(H,27,28)
• InChIKey: MZHBMXHREFUPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 12.354471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3786209
• LogD (pH = 7.4): 3.576969
• Log P: 4.004032
• 摩尔折射率: 139.5699 cm^3
• 极化性: 49.483704 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.6
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4