2-(3,3-diphenylpiperidin-1-yl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 855247
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1(c2cc(C(=O)NC)ccn2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O/c1-25-23(28)19-13-15-26-22(17-19)27-16-8-14-24(18-27,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-13,15,17H,8,14,16,18H2,1H3,(H,25,28)
• InChIKey: GEMIPWGMJSKNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidin-1-yl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-(3,3-diphenylpiperidin-1-yl)-N-methylpyridine-4-carboxamide
• 别名: 2-(3,3-diphenylpiperidin-1-yl)-N-methylisonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.16

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.219477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3324456
• LogD (pH = 7.4): 4.392513
• Log P: 4.3933387
• 摩尔折射率: 124.3144 cm^3
• 极化性: 42.85028 Å^3
• 极化表面积: 45.23 Å^2