2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 363067
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C20H29N3O2/c1-25-11-5-9-20(15-24)8-4-10-23(14-20)19-17(13-21)12-16-6-2-3-7-18(16)22-19/h12,24H,2-11,14-15H2,1H3
• InChIKey: CUKXHHLNFIADHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.070404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0424602
• LogD (pH = 7.4): 3.0484185
• Log P: 3.048495
• 摩尔折射率: 100.0915 cm^3
• 极化性: 37.88363 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6