3-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-1H-indole

• ChemBase编号: 742568
• 分子式: C25H29F3N4
• 平均质量: 442.5197696
• 单一同位素质量: 442.23443161
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]c2c1cccc2)(F)F
• InChI: InChI=1S/C25H29F3N4/c26-25(27,28)20-5-3-6-21(15-20)31-11-13-32(14-12-31)22-7-4-10-30(18-22)17-19-16-29-24-9-2-1-8-23(19)24/h1-3,5-6,8-9,15-16,22,29H,4,7,10-14,17-18H2
• InChIKey: XANHXRFJLPMGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-1H-indole
• IUPAC传统名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-1H-indole
• 别名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.973115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5123593
• LogD (pH = 7.4): 2.941323
• Log P: 5.113702
• 摩尔折射率: 123.4398 cm^3
• 极化性: 47.16033 Å^3
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.43
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 4