N,2,8-trimethyl-N-(piperidin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 338120
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N(CC2CNCCC2)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(CC2CCCNC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H25N3O/c1-13-6-4-8-16-17(10-14(2)21-18(13)16)19(23)22(3)12-15-7-5-9-20-11-15/h4,6,8,10,15,20H,5,7,9,11-12H2,1-3H3
• InChIKey: ITYYIHOMXMDPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-(piperidin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-(piperidin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-(piperidin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0122265
• LogD (pH = 7.4): -0.46340623
• Log P: 2.2196002
• 摩尔折射率: 93.3594 cm^3
• 极化性: 37.029884 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3