1-methyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 831597
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C18H28N4/c1-15(22-7-3-4-8-22)17-5-9-21(10-6-17)14-16-11-18(12-19)20(2)13-16/h11,13,15,17H,3-10,14H2,1-2H3
• InChIKey: FSHRDAMZUFQOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7487123
• LogD (pH = 7.4): -1.6080507
• Log P: 2.3040795
• 摩尔折射率: 92.0842 cm^3
• 极化性: 35.33565 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.31
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4