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

• ChemBase编号: 457122
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)Cc2cnccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C21H27N3O/c1-23(2)16-17-8-10-19(11-9-17)20-7-3-4-13-24(20)21(25)14-18-6-5-12-22-15-18/h5-6,8-12,15,20H,3-4,7,13-14,16H2,1-2H3
• InChIKey: XZMJHKPRYQIIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: N,N-dimethyl-1-{4-[1-(3-pyridinylacetyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6282562
• LogD (pH = 7.4): 1.0818807
• Log P: 2.6097343
• 摩尔折射率: 101.7918 cm^3
• 极化性: 39.456024 Å^3
• 极化表面积: 36.44 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: 2.3
• LOG S: -2.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5