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

• ChemBase编号: 331531
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: c1(scc(c1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(=O)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2csc(c2)C(=O)C)C)ccc1OC
• InChI: InChI=1S/C23H32N2O3S/c1-17(26)23-13-19(16-29-23)14-25-10-5-6-20(15-25)24(2)11-9-18-7-8-21(27-3)22(12-18)28-4/h7-8,12-13,16,20H,5-6,9-11,14-15H2,1-4H3
• InChIKey: IEIMSHHMVFEYFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41464847
• LogD (pH = 7.4): 2.0796447
• Log P: 3.5671723
• 摩尔折射率: 119.4177 cm^3
• 极化性: 46.177547 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7