1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 744765
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nc3c([nH]2)cccc3)C)ccc1OC
• InChI: InChI=1S/C24H32N4O2/c1-27(14-12-18-10-11-22(29-2)23(15-18)30-3)19-7-6-13-28(16-19)17-24-25-20-8-4-5-9-21(20)26-24/h4-5,8-11,15,19H,6-7,12-14,16-17H2,1-3H3,(H,25,26)
• InChIKey: XQXQNWZVUHJGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.485602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08116288
• LogD (pH = 7.4): 1.3095119
• Log P: 3.3336937
• 摩尔折射率: 120.3625 cm^3
• 极化性: 48.129852 Å^3
• 极化表面积: 53.62 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: 1
• Log P: 4.04
• LOG S: -3.01
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6