N,5,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide

• ChemBase编号: 607658
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(c1cc(c(nc1)C)C)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(c(c1)C)C)C)c1cccnc1
• InChI: InChI=1S/C19H25N3O/c1-5-6-9-18(16-8-7-10-20-12-16)22(4)19(23)17-11-14(2)15(3)21-13-17/h7-8,10-13,18H,5-6,9H2,1-4H3
• InChIKey: KWXLLLVQDUXBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• 别名: N,5,6-trimethyl-N-(1-pyridin-3-ylpentyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8897448
• LogD (pH = 7.4): 3.0314026
• Log P: 3.033393
• 摩尔折射率: 93.0061 cm^3
• 极化性: 35.536835 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6