1-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 344419
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2cc(cnc2)C)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cncc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-16-12-19(14-22-13-16)21(25)23-11-5-8-18(15-23)20(24)10-9-17-6-3-2-4-7-17/h2-4,6-7,12-14,18H,5,8-11,15H2,1H3
• InChIKey: NKSPZEQVENSMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(5-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.649641
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.389655
• LogD (pH = 7.4): 3.404348
• Log P: 3.4045393
• 摩尔折射率: 98.916 cm^3
• 极化性: 37.698647 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5