3-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]methyl}piperidin-3-ol

• ChemBase编号: 705178
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2c(CN(CC3(O)CNCCC3)C)cccc2)CCCC1
• Canonical SMILES: CN(CC1(O)CCCNC1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H31N3O/c1-21(16-19(23)9-6-10-20-15-19)13-17-7-2-3-8-18(17)14-22-11-4-5-12-22/h2-3,7-8,20,23H,4-6,9-16H2,1H3
• InChIKey: REEYNNMGZLGACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amino]methyl}piperidin-3-ol
• 别名: 3-({methyl[2-(pyrrolidin-1-ylmethyl)benzyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.5223546
• LogD (pH = 7.4): -2.8613875
• Log P: 1.5966647
• 摩尔折射率: 96.8019 cm^3
• 极化性: 38.0308 Å^3
• 极化表面积: 38.74 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: 2
• Log P: 1.56
• LOG S: -1.84
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6