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

• ChemBase编号: 395384
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C26H27N3O3/c1-17-7-4-8-19(13-17)23-15-27-18(2)28-24(23)22-11-6-12-29(16-22)25(30)20-9-5-10-21(14-20)26(31)32-3/h4-5,7-10,13-15,22H,6,11-12,16H2,1-3H3
• InChIKey: WRWRDHABPMVCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5803866
• LogD (pH = 7.4): 4.580511
• Log P: 4.5805125
• 摩尔折射率: 124.6549 cm^3
• 极化性: 48.344345 Å^3
• 极化表面积: 72.39 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: 3.59
• LOG S: -6.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4