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

• ChemBase编号: 627489
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nc2c(n1C)cccc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H36N4O/c1-4-29(20-26-27-24-12-5-6-13-25(24)28(26)2)18-22-10-8-15-30(19-22)16-14-21-9-7-11-23(17-21)31-3/h5-7,9,11-13,17,22H,4,8,10,14-16,18-20H2,1-3H3
• InChIKey: MOPGLZPKCNHXAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50303847
• LogD (pH = 7.4): 2.048353
• Log P: 4.238978
• 摩尔折射率: 128.4846 cm^3
• 极化性: 51.09832 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7