1-(3-chlorophenyl)-4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 598675
• 分子式: C23H29ClFN3O
• 平均质量: 417.9472632
• 单一同位素质量: 417.19831846
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(cc(cc3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClFN3O/c1-29-22-8-7-18(23(25)15-22)16-26-9-3-6-21(17-26)28-12-10-27(11-13-28)20-5-2-4-19(24)14-20/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3
• InChIKey: BLDSWPNZLHUZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8275892
• LogD (pH = 7.4): 3.6258357
• Log P: 4.7261667
• 摩尔折射率: 117.864 cm^3
• 极化性: 45.102287 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.68
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4