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

• ChemBase编号: 428183
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-18-4-5-22(21(16-18)23(27)26-12-2-3-13-26)28-20-8-14-25(15-9-20)17-19-6-10-24-11-7-19/h4-7,10-11,16,20H,2-3,8-9,12-15,17H2,1H3
• InChIKey: YXENERCJMIKCRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12379883
• LogD (pH = 7.4): 1.8862594
• Log P: 2.5663927
• 摩尔折射率: 111.882 cm^3
• 极化性: 42.77947 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: 1.93
• LOG S: -2.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5