ethyl 4-[methyl(quinolin-6-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 504241
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)OCC)CCC(N(Cc2cc3c(nccc3)cc2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H25N3O2/c1-3-24-19(23)22-11-8-17(9-12-22)21(2)14-15-6-7-18-16(13-15)5-4-10-20-18/h4-7,10,13,17H,3,8-9,11-12,14H2,1-2H3
• InChIKey: XQUHNSNUQRKEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[methyl(quinolin-6-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[methyl(quinolin-6-ylmethyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[methyl(quinolin-6-ylmethyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0867962
• LogD (pH = 7.4): 0.23688227
• Log P: 2.3020968
• 摩尔折射率: 94.6165 cm^3
• 极化性: 38.06832 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5