N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 417285
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n12c(ncc1CNC(=O)C1CN(C3CCN(CC3)C(C)C)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cnc2n1cccc2
• InChI: InChI=1S/C22H33N5O/c1-17(2)25-12-8-19(9-13-25)26-10-5-6-18(16-26)22(28)24-15-20-14-23-21-7-3-4-11-27(20)21/h3-4,7,11,14,17-19H,5-6,8-10,12-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: QLIGSTKVJZSKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1039443
• LogD (pH = 7.4): -2.110943
• Log P: 1.066888
• 摩尔折射率: 113.9219 cm^3
• 极化性: 43.71277 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.49
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4