3-[({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 790913
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-9-1-2-10-21(20)24-12-3-4-13-24)25-14-6-8-19(16-25)27-17-18-7-5-11-23-15-18/h1-2,5,7,9-11,15,19H,3-4,6,8,12-14,16-17H2
• InChIKey: BVIRFRZORUKYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[2-(1-pyrrolidinyl)benzoyl]-3-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): 2.649844
• LogD (pH = 7.4): 2.7096379
• Log P: 2.7104692
• 摩尔折射率: 107.6098 cm^3
• 极化性: 40.639774 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: 1.11
• LOG S: -1.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5