3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 592161
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-7-8-17(19(26)22-15)20(27)25-11-4-6-16(14-25)18-21-9-13-24(18)12-5-10-23(2)3/h7-9,13,16H,4-6,10-12,14H2,1-3H3,(H,22,26)
• InChIKey: BPPCKVCGNWMVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 3-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.785495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9039204
• LogD (pH = 7.4): -2.0894365
• Log P: -0.04597313
• 摩尔折射率: 108.3732 cm^3
• 极化性: 40.375443 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.94
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6