2-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenoxy]pyrimidine

• ChemBase编号: 409088
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(C1CN(Cc2ccc(Oc3ncccn3)cc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C26H29N3O3/c1-19(2)31-24-8-3-6-21(16-24)25(30)22-7-4-15-29(18-22)17-20-9-11-23(12-10-20)32-26-27-13-5-14-28-26/h3,5-6,8-14,16,19,22H,4,7,15,17-18H2,1-2H3
• InChIKey: BHAXNSOHSUVDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenoxy]pyrimidine
• IUPAC传统名: 2-(4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• 别名: (3-isopropoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.347065
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4099634
• LogD (pH = 7.4): 4.157996
• Log P: 4.769174
• 摩尔折射率: 125.1274 cm^3
• 极化性: 48.408417 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.12
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7