1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 720786
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccc3c(c2)CCO3)C)ccc1OC
• InChI: InChI=1S/C25H34N2O3/c1-26(13-10-19-6-9-24(28-2)25(16-19)29-3)22-5-4-12-27(18-22)17-20-7-8-23-21(15-20)11-14-30-23/h6-9,15-16,22H,4-5,10-14,17-18H2,1-3H3
• InChIKey: JBFWUMDQWLGYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3238171
• LogD (pH = 7.4): 1.7615801
• Log P: 3.9788606
• 摩尔折射率: 121.8978 cm^3
• 极化性: 47.338573 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6