1-(cyclohex-3-en-1-ylmethyl)-4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 381198
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(CC1)CC1CC=CCC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)CC1CCC=CC1)nccc2
• InChI: InChI=1S/C20H28N4O/c1-25-15-19-22-18-8-5-11-21-20(18)24(19)17-9-12-23(13-10-17)14-16-6-3-2-4-7-16/h2-3,5,8,11,16-17H,4,6-7,9-10,12-15H2,1H3
• InChIKey: HXYXQGPISOBKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-(methoxymethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1167592
• LogD (pH = 7.4): -0.40569144
• Log P: 2.3610806
• 摩尔折射率: 100.8677 cm^3
• 极化性: 39.31916 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.3
• LOG S: -3.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4