1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 632426
• 分子式: C23H32ClN5O
• 平均质量: 429.98608
• 单一同位素质量: 429.22953835
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN5O/c1-2-22-25-9-12-28(22)11-8-23(30)29-10-4-7-21(18-29)27-15-13-26(14-16-27)20-6-3-5-19(24)17-20/h3,5-6,9,12,17,21H,2,4,7-8,10-11,13-16,18H2,1H3
• InChIKey: GVSQXPKLERFVKG-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-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 1-(3-chlorophenyl)-4-{1-[3-(2-ethyl-1H-imidazol-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): -0.032920744
• LogD (pH = 7.4): 2.4509935
• Log P: 3.0839515
• 摩尔折射率: 121.9604 cm^3
• 极化性: 46.723515 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5