4-methoxy-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 472941
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(CC1)OC)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C19H30N2O2/c1-22-18-7-11-21(12-8-18)14-16-5-6-19(23-2)17(13-16)15-20-9-3-4-10-20/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3
• InChIKey: IVDIDJQKNZAVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4335961
• LogD (pH = 7.4): -0.0030848854
• Log P: 2.0653517
• 摩尔折射率: 95.6231 cm^3
• 极化性: 37.234196 Å^3
• 极化表面积: 24.94 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: 1.83
• LOG S: -2.08
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6