1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 583909
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24(2)21-12-6-10-19(16-21)23(27)25-15-7-11-20(17-25)22(26)14-13-18-8-4-3-5-9-18/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3
• InChIKey: CNIGSBPYPHMICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.645752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.209536
• LogD (pH = 7.4): 4.2167416
• Log P: 4.216834
• 摩尔折射率: 110.4603 cm^3
• 极化性: 41.659283 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6