3-{[4-(1-cyclohexylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 442283
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC(C2CCN(Cc3cnccc3)CC2)CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N3/c1-2-6-21(7-3-1)24-14-10-20(17-24)19-8-12-23(13-9-19)16-18-5-4-11-22-15-18/h4-5,11,15,19-21H,1-3,6-10,12-14,16-17H2
• InChIKey: OJUWARCYHBNGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-cyclohexylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(1-cyclohexylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• 别名: 3-{[4-(1-cyclohexyl-3-pyrrolidinyl)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• Log P: 3.2417026
• 摩尔折射率: 101.1451 cm^3
• 极化性: 39.800816 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9847817
• LogD (pH = 7.4): -1.000875

Provided by Chembridge

• Log P: 3.63
• LOG S: -2.78
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0