N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide

• ChemBase编号: 817477
• 分子式: C29H33FN4O
• 平均质量: 472.5969232
• 单一同位素质量: 472.26383992
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCCN2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C29H33FN4O/c30-27-8-3-2-7-26(27)29(35)32-24-10-12-25(13-11-24)33-20-15-23(16-21-33)31-17-5-18-34-19-14-22-6-1-4-9-28(22)34/h1-4,6-13,23,31H,5,14-21H2,(H,32,35)
• InChIKey: HQYUXFKWPHGWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• IUPAC传统名: N-[4-(4-{[3-(2,3-dihydroindol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• 别名: N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.164627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7303911
• LogD (pH = 7.4): 2.2667203
• Log P: 4.969248
• 摩尔折射率: 143.0855 cm^3
• 极化性: 52.868896 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.99
• LOG S: -5.95
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8