3-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 483962
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-4-5-16(18(25)21-14)19(26)24-9-6-15(7-10-24)17-20-8-11-23(17)13-12-22(2)3/h4-5,8,11,15H,6-7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: CRTGXVGUJUSYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 3-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.757715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5327992
• LogD (pH = 7.4): -1.567887
• Log P: -0.13299109
• 摩尔折射率: 103.6618 cm^3
• 极化性: 38.536514 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5