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

• ChemBase编号: 508345
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: N1(C(=O)CNC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN4O/c1-20-13-18(24)23-7-3-6-17(14-23)22-10-8-21(9-11-22)16-5-2-4-15(19)12-16/h2,4-5,12,17,20H,3,6-11,13-14H2,1H3
• InChIKey: VVJHQYMQGCLVDU-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}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• LogD (pH = 5.5): -3.0577877
• LogD (pH = 7.4): 0.049015928
• Log P: 1.7520078
• 摩尔折射率: 98.9773 cm^3
• 极化性: 38.235138 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1