2-cyclopropyl-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 766046
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(nc(nc1)C1CC1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-14-19(13-22-20(23-14)15-3-4-15)21(25)24-11-9-18(10-12-24)27-17-7-5-16(26-2)6-8-17/h5-8,13,15,18H,3-4,9-12H2,1-2H3
• InChIKey: RCNWNHLOQOPOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1552544
• LogD (pH = 7.4): 2.1553478
• Log P: 2.155349
• 摩尔折射率: 102.6566 cm^3
• 极化性: 39.13517 Å^3
• 极化表面积: 64.55 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: 1.69
• LOG S: -3.32
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5