[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 781641
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H27N3O3/c1-13-15(10-19-16(20-13)14-4-5-14)17(23)21-8-3-6-18(11-21,12-22)7-9-24-2/h10,14,22H,3-9,11-12H2,1-2H3
• InChIKey: VBTOSAUKMQLXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Log P: 0.6557623
• 摩尔折射率: 92.2765 cm^3
• 极化性: 35.045208 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.066476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6556676
• LogD (pH = 7.4): 0.6557611

Provided by Chembridge

• Log P: -0.64
• LOG S: -2.4
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1