3-ethoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 402302
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCOCC)CC1)C)N1CCOCC1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-3-25-11-6-19(24)23-7-4-16(5-8-23)17-14-18(21-15(2)20-17)22-9-12-26-13-10-22/h14,16H,3-13H2,1-2H3
• InChIKey: OXXIIKHNLZWZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{6-[1-(3-ethoxypropanoyl)-4-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9462004
• LogD (pH = 7.4): 1.3318504
• Log P: 1.3398952
• 摩尔折射率: 101.6537 cm^3
• 极化性: 38.381634 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6