1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 498818
• 分子式: C23H32ClN5O
• 平均质量: 429.98608
• 单一同位素质量: 429.22953835
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H32ClN5O/c1-18-15-19(2)29(25-18)10-8-23(30)28-9-4-7-22(17-28)27-13-11-26(12-14-27)21-6-3-5-20(24)16-21/h3,5-6,15-16,22H,4,7-14,17H2,1-2H3
• InChIKey: GWRIBCPZZOSIGZ-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-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 1-(3-chlorophenyl)-4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-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): 0.78798836
• LogD (pH = 7.4): 2.4778802
• Log P: 2.9139364
• 摩尔折射率: 133.6859 cm^3
• 极化性: 46.637047 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: 3.17
• LOG S: -4.95
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5