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

• ChemBase编号: 482974
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C#Cc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C25H30N2O3/c1-26(17-15-21-11-13-23(29-2)24(18-21)30-3)22-10-7-16-27(19-22)25(28)14-12-20-8-5-4-6-9-20/h4-6,8-9,11,13,18,22H,7,10,15-17,19H2,1-3H3
• InChIKey: SNROGGKIZSJWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-phenylprop-2-yn-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-phenyl-2-propynoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8272879
• LogD (pH = 7.4): 2.4646454
• Log P: 3.9746141
• 摩尔折射率: 117.5882 cm^3
• 极化性: 46.0414 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6