4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine

• ChemBase编号: 468338
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C2Cc3c(CC2)cccc3)CC1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nc2c(n1C1CCN(CC1)C1CCc3c(C1)cccc3)nccc2
• InChI: InChI=1S/C25H30N4/c1-2-6-20-17-22(11-10-18(20)5-1)28-15-12-21(13-16-28)29-24(19-7-3-8-19)27-23-9-4-14-26-25(23)29/h1-2,4-6,9,14,19,21-22H,3,7-8,10-13,15-17H2
• InChIKey: UBNCICROPNNJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• 别名: 2-cyclobutyl-3-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1351587
• LogD (pH = 7.4): 2.249503
• Log P: 4.564564
• 摩尔折射率: 116.5013 cm^3
• 极化性: 45.68983 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.2
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3