1-(5,6-dimethylpyridine-3-carbonyl)-3-phenylpiperazine

• ChemBase编号: 719514
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-13-10-16(11-20-14(13)2)18(22)21-9-8-19-17(12-21)15-6-4-3-5-7-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3
• InChIKey: VPAPKFYATVCSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyridine-3-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(5,6-dimethylpyridine-3-carbonyl)-3-phenylpiperazine
• 别名: 1-[(5,6-dimethylpyridin-3-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1652015
• LogD (pH = 7.4): 1.7292633
• Log P: 1.9466692
• 摩尔折射率: 87.4438 cm^3
• 极化性: 33.55266 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2