2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 759240
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3nc(ccc3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccc(n1)C)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-18-5-4-6-20(24-18)17-25-15-11-22(12-16-25)28-21-9-7-19(8-10-21)23(27)26-13-2-3-14-26/h4-10,22H,2-3,11-17H2,1H3
• InChIKey: POTQXIJMODPDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51771194
• LogD (pH = 7.4): 2.0340364
• Log P: 2.2658134
• 摩尔折射率: 110.9101 cm^3
• 极化性: 42.77899 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5