1-[(4-methoxy-2-methylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 692746
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(cc(cc2)OC)C)CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H30N2O2/c1-16-12-18(23-2)7-6-17(16)13-21-11-8-19(22,15-21)14-20-9-4-3-5-10-20/h6-7,12,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: DPNYRNWAEQXRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2-methylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(4-methoxy-2-methylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(4-methoxy-2-methylbenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.811763
• LogD (pH = 7.4): -0.3429734
• Log P: 2.321272
• 摩尔折射率: 95.0147 cm^3
• 极化性: 37.086815 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5