ethyl 2-[1-(quinolin-4-ylmethyl)piperidin-2-yl]acetate

• ChemBase编号: 458647
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c3c(ncc2)cccc3)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-2-23-19(22)13-16-7-5-6-12-21(16)14-15-10-11-20-18-9-4-3-8-17(15)18/h3-4,8-11,16H,2,5-7,12-14H2,1H3
• InChIKey: YAZYJBSXZNMFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(quinolin-4-ylmethyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(quinolin-4-ylmethyl)piperidin-2-yl]acetate
• 别名: ethyl [1-(4-quinolinylmethyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.057424452
• LogD (pH = 7.4): 1.4776257
• Log P: 3.2001286
• 摩尔折射率: 90.6359 cm^3
• 极化性: 36.948288 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.06
• LOG S: -3.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6