1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 832866
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: N1(C(=O)C#CC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O/c1-2-5-19(24)23-9-4-8-18(15-23)22-12-10-21(11-13-22)17-7-3-6-16(20)14-17/h3,6-7,14,18H,4,8-13,15H2,1H3
• InChIKey: MWPNUEOQCQVXQS-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}but-2-yn-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one
• 别名: 1-[1-(2-butynoyl)-3-piperidinyl]-4-(3-chlorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5773351
• LogD (pH = 7.4): 3.1774669
• Log P: 3.485303
• 摩尔折射率: 99.4841 cm^3
• 极化性: 37.452206 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3