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

• ChemBase编号: 589661
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(Cc2cc(sc2)C(=O)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C21H28N2OS/c1-16(24)21-12-18(15-25-21)14-23-11-5-4-6-20(23)19-9-7-17(8-10-19)13-22(2)3/h7-10,12,15,20H,4-6,11,13-14H2,1-3H3
• InChIKey: DQQRSJMSPKVXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0392348
• LogD (pH = 7.4): 2.1570902
• Log P: 3.9611745
• 摩尔折射率: 106.8609 cm^3
• 极化性: 41.225254 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6