[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 315201
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc2c(n1C)cccc2)CC1CCCN1CC
• InChI: InChI=1S/C25H41N5O/c1-4-30-13-7-8-22(30)19-29(18-21-11-14-28(15-12-21)16-17-31-3)20-25-26-23-9-5-6-10-24(23)27(25)2/h5-6,9-10,21-22H,4,7-8,11-20H2,1-3H3
• InChIKey: CBYSGXSPQVBLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1123013
• LogD (pH = 7.4): -0.98497903
• Log P: 2.7791917
• 摩尔折射率: 129.0264 cm^3
• 极化性: 51.574833 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -0.58
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8