1-(1-benzothiophene-2-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 695767
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cc3c(s2)cccc3)C)ccc1OC
• InChI: InChI=1S/C25H30N2O3S/c1-26(14-12-18-10-11-21(29-2)22(15-18)30-3)20-8-6-13-27(17-20)25(28)24-16-19-7-4-5-9-23(19)31-24/h4-5,7,9-11,15-16,20H,6,8,12-14,17H2,1-3H3
• InChIKey: JJHFGPTWPLFKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-2-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(1-benzothiophene-2-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(1-benzothien-2-ylcarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3138738
• LogD (pH = 7.4): 2.9508674
• Log P: 4.4617033
• 摩尔折射率: 125.5783 cm^3
• 极化性: 49.431583 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5