N-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 795105
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1ccncc1
• InChI: InChI=1S/C22H25FN4O/c1-2-26(14-16-7-9-24-10-8-16)19-4-3-11-27(15-19)22(28)21-13-17-12-18(23)5-6-20(17)25-21/h5-10,12-13,19,25H,2-4,11,14-15H2,1H3
• InChIKey: UIJFUOPSDBSQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(5-fluoro-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.399629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.106816195
• LogD (pH = 7.4): 1.6429046
• Log P: 2.780521
• 摩尔折射率: 108.5448 cm^3
• 极化性: 42.242344 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5