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

• ChemBase编号: 413984
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(ncc1CNC(=O)C1CN(C3CCN(CC3)C)CCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C20H29N5O/c1-23-11-7-17(8-12-23)24-9-4-5-16(15-24)20(26)22-14-18-13-21-19-6-2-3-10-25(18)19/h2-3,6,10,13,16-17H,4-5,7-9,11-12,14-15H2,1H3,(H,22,26)
• InChIKey: WSVYCCHENZAMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.581668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.432987
• LogD (pH = 7.4): -2.7243826
• Log P: 0.293505
• 摩尔折射率: 104.7545 cm^3
• 极化性: 40.027126 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.83
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4