1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 597527
• 分子式: C30H37FN4O3S
• 平均质量: 552.7031832
• 单一同位素质量: 552.25704028
• SMILES: c1(C(=O)N2C(CCOc3c(ccc(c3)CN3CCN(c4ccc(cc4)F)CC3)OC)CCCC2)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1csc(n1)C)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H37FN4O3S/c1-22-32-27(21-39-22)30(36)35-13-4-3-5-26(35)12-18-38-29-19-23(6-11-28(29)37-2)20-33-14-16-34(17-15-33)25-9-7-24(31)8-10-25/h6-11,19,21,26H,3-5,12-18,20H2,1-2H3
• InChIKey: CCUUHHJOOMQHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[4-methoxy-3-(2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperidinyl}ethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9366956
• LogD (pH = 7.4): 4.471767
• Log P: 4.717756
• 摩尔折射率: 153.2076 cm^3
• 极化性: 58.076782 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.15
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8