4-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine

• ChemBase编号: 384688
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C28H32N4O2/c1-20-5-3-6-23(17-20)26-18-29-21(2)30-27(26)24-7-4-12-32(19-24)28(33)22-8-10-25(11-9-22)31-13-15-34-16-14-31/h3,5-6,8-11,17-18,24H,4,7,12-16,19H2,1-2H3
• InChIKey: RSFOVBHBEPWNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• 别名: 4-[4-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4347286
• LogD (pH = 7.4): 4.4348545
• Log P: 4.434856
• 摩尔折射率: 136.1327 cm^3
• 极化性: 52.405476 Å^3
• 极化表面积: 58.56 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: 3.62
• LOG S: -6.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4