N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-fluorophenyl)phenyl]piperidin-4-amine

• ChemBase编号: 314507
• 分子式: C24H27FN4
• 平均质量: 390.4963832
• 单一同位素质量: 390.2219751
• SMILES: n1[nH]c2c(c1CNC1CCN(c3ccc(c4cc(F)ccc4)cc3)CC1)CCC2
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H27FN4/c25-19-4-1-3-18(15-19)17-7-9-21(10-8-17)29-13-11-20(12-14-29)26-16-24-22-5-2-6-23(22)27-28-24/h1,3-4,7-10,15,20,26H,2,5-6,11-14,16H2,(H,27,28)
• InChIKey: FRMOHVVUZGJKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-fluorophenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(3-fluorophenyl)phenyl]piperidin-4-amine
• 别名: 1-(3'-fluoro-4-biphenylyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.418377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6043111
• LogD (pH = 7.4): 3.2943325
• Log P: 4.3968835
• 摩尔折射率: 116.6861 cm^3
• 极化性: 44.962234 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.4
• LOG S: -4.8
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5