5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 402065
• 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)cc([nH]c1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-12-18(26)17(13-22-15)20(27)25-9-4-6-16(14-25)19-21-7-11-24(19)10-5-8-23(2)3/h7,11-13,16H,4-6,8-10,14H2,1-3H3,(H,22,26)
• InChIKey: NLSXDCUNSUTVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
• 别名: 5-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.125102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6473103
• LogD (pH = 7.4): -1.8338684
• Log P: 0.43596163
• 摩尔折射率: 107.9443 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: -0.74
• LOG S: -2.59
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6