2-methoxy-1-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 611809
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H30N4O3/c1-16-14-21-7-4-18(16)22-8-3-9-24(13-12-22)20(26)17-5-10-23(11-6-17)19(25)15-27-2/h4,7,14,17H,3,5-6,8-13,15H2,1-2H3
• InChIKey: HARSTLFFEIUQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-(3-methyl-4-pyridinyl)-1,4-diazepane

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): -0.9340555
• LogD (pH = 7.4): -0.8738565
• Log P: 0.05041091
• 摩尔折射率: 105.0085 cm^3
• 极化性: 39.786407 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4