1-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 420005
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: c1(scc(c1)CN1CC(N(CCc2ccccc2)C)CCC1)C(=O)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N2OS/c1-17(24)21-13-19(16-25-21)14-23-11-6-9-20(15-23)22(2)12-10-18-7-4-3-5-8-18/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3
• InChIKey: UJIVFSOXRSFFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6902919
• LogD (pH = 7.4): 2.3255632
• Log P: 3.882515
• 摩尔折射率: 106.4913 cm^3
• 极化性: 41.155014 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7