2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase编号: 670494
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H25N3O2/c31-26(25-10-3-7-21-6-1-2-9-24(21)25)22-8-4-17-30(19-22)18-20-11-13-23(14-12-20)32-27-28-15-5-16-29-27/h1-3,5-7,9-16,22H,4,8,17-19H2
• InChIKey: DGMZCTVMWCETAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• 别名: 1-naphthyl{1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.28117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5356174
• LogD (pH = 7.4): 4.3094234
• Log P: 5.1429396
• 摩尔折射率: 125.947 cm^3
• 极化性: 49.77121 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.27
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6