3-[({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 841252
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-5-7-20(8-6-19)24-12-1-2-13-24)25-14-9-21(10-15-25)27-17-18-4-3-11-23-16-18/h3-8,11,16,21H,1-2,9-10,12-15,17H2
• InChIKey: PQMKUDCRXPBCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.187318
• LogD (pH = 7.4): 2.25217
• Log P: 2.2530663
• 摩尔折射率: 107.8306 cm^3
• 极化性: 40.637817 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5