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

• ChemBase编号: 849584
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cc(n(c1C)C)C#N)CC(C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3
• InChIKey: AMGSMDDTNVBYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19382957
• LogD (pH = 7.4): 1.5645941
• Log P: 2.6432068
• 摩尔折射率: 91.6397 cm^3
• 极化性: 35.068043 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.68
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5