5-methyl-5-phenyl-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one

• ChemBase编号: 666432
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCNc1cnccc1
• Canonical SMILES: O=C1CCC(CN1CCCNc1cccnc1)(C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-20(17-7-3-2-4-8-17)11-10-19(24)23(16-20)14-6-13-22-18-9-5-12-21-15-18/h2-5,7-9,12,15,22H,6,10-11,13-14,16H2,1H3
• InChIKey: XCRRMWCMXOBKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7730242
• LogD (pH = 7.4): 2.0758111
• Log P: 2.0821993
• 摩尔折射率: 97.7116 cm^3
• 极化性: 37.226505 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6