4-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 563998
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(CC1)c1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H31N3O/c1-27-23-5-4-19(16-22(23)18-25-12-2-3-13-25)17-26-14-8-21(9-15-26)20-6-10-24-11-7-20/h4-7,10-11,16,21H,2-3,8-9,12-15,17-18H2,1H3
• InChIKey: NBEISRYMANEDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• 别名: 4-{1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6054242
• LogD (pH = 7.4): 0.9316652
• Log P: 3.1576824
• 摩尔折射率: 111.7763 cm^3
• 极化性: 43.341274 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.46
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6