2-phenyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 739818
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(nccc1CN1CC(C(=O)Cc2ccccc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccnc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16(2)21-22-11-10-19(23-21)15-24-12-6-9-18(14-24)20(25)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3
• InChIKey: FLOMFFMBHIWSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9980972
• LogD (pH = 7.4): 4.1790504
• Log P: 4.265965
• 摩尔折射率: 101.0695 cm^3
• 极化性: 39.194233 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.56
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6