(1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 609630
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H32N4O/c1-27(18-24-25-22-7-3-4-8-23(22)26-24)16-20-6-5-14-28(17-20)15-13-19-9-11-21(29-2)12-10-19/h3-4,7-12,20H,5-6,13-18H2,1-2H3,(H,25,26)
• InChIKey: GWAWLMLVILVHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (1H-benzimidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• Acid pKa: 11.488343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8532589
• LogD (pH = 7.4): 1.2961673
• Log P: 3.5289063
• 摩尔折射率: 118.8393 cm^3
• 极化性: 47.48839 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 4.09
• LOG S: -3.46
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7