N-[(2-fluorophenyl)methyl]-3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 657433
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30FN3O2/c27-23-9-3-1-7-21(23)17-29-25(31)13-11-19-6-5-15-30(18-19)26(32)14-12-20-16-28-24-10-4-2-8-22(20)24/h1-4,7-10,16,19,28H,5-6,11-15,17-18H2,(H,29,31)
• InChIKey: NXVCNBBENCWVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.938193
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8628771
• LogD (pH = 7.4): 3.8628774
• Log P: 3.8628774
• 摩尔折射率: 123.6976 cm^3
• 极化性: 48.555614 Å^3
• 极化表面积: 65.2 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: 2.99
• LOG S: -6.06
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8