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

• ChemBase编号: 419086
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nc2c([nH]1)cccc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C25H34N4O/c1-3-28(19-25-26-23-11-4-5-12-24(23)27-25)17-21-9-7-14-29(18-21)15-13-20-8-6-10-22(16-20)30-2/h4-6,8,10-12,16,21H,3,7,9,13-15,17-19H2,1-2H3,(H,26,27)
• InChIKey: MWXMOILSPYXCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.484922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7007285
• LogD (pH = 7.4): 1.830647
• Log P: 4.0153017
• 摩尔折射率: 123.5879 cm^3
• 极化性: 49.335693 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -3.63
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7