1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 405545
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cn1ncc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-2-25(15-18-9-11-23-12-10-18)20-7-5-13-26(16-20)22(28)17-27-21-8-4-3-6-19(21)14-24-27/h3-4,6,8-12,14,20H,2,5,7,13,15-17H2,1H3
• InChIKey: HACGUXLYKDUTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(indazol-1-yl)ethanone
• 别名: N-ethyl-1-(1H-indazol-1-ylacetyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0015202
• LogD (pH = 7.4): 0.7481353
• Log P: 1.8861942
• 摩尔折射率: 121.4239 cm^3
• 极化性: 43.77437 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5