1,5-dimethyl-4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 822581
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O/c1-15-5-4-6-20(11-15)24-19-7-9-23(10-8-19)14-17-12-18(13-21)22(3)16(17)2/h4-6,11-12,19H,7-10,14H2,1-3H3
• InChIKey: JDWFAQNQRPZYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[4-(3-methylphenoxy)-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): 0.7486873
• LogD (pH = 7.4): 2.5225632
• Log P: 3.359494
• 摩尔折射率: 98.0304 cm^3
• 极化性: 37.28482 Å^3
• 极化表面积: 41.19 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: 3.41
• LOG S: -3.73
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 4