2-methoxy-1-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 630317
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C2CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H29N5O3/c1-20-8-5-19-16(20)13-21-9-11-23(12-10-21)18(25)15-3-6-22(7-4-15)17(24)14-26-2/h5,8,15H,3-4,6-7,9-14H2,1-2H3
• InChIKey: CSBNZLBYAVVRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.89649
• LogD (pH = 7.4): -1.3144989
• Log P: -1.2935724
• 摩尔折射率: 98.5514 cm^3
• 极化性: 37.904137 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.81
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5