2-butoxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 578600
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(cc(C2CN(C(=O)COCCCC)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-2-3-9-26-14-19(24)23-6-4-5-16(13-23)17-12-18(21-15-20-17)22-7-10-25-11-8-22/h12,15-16H,2-11,13-14H2,1H3
• InChIKey: LTPVMOHIJUXEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{6-[1-(butoxyacetyl)-3-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 19.817871
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6357371
• LogD (pH = 7.4): 1.6836642
• Log P: 1.6843116
• 摩尔折射率: 101.3009 cm^3
• 极化性: 38.456112 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7