3-[(dimethylamino)methyl]-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 728697
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccccc1OCCN1CCCCC1)C
• InChI: InChI=1S/C21H35N3O2/c1-22(2)17-21(25)10-13-24(18-21)16-19-8-4-5-9-20(19)26-15-14-23-11-6-3-7-12-23/h4-5,8-9,25H,3,6-7,10-18H2,1-2H3
• InChIKey: PQRBRSRQWWQJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{2-[2-(1-piperidinyl)ethoxy]benzyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.808
• LogD (pH = 7.4): -1.6463053
• Log P: 1.826495
• 摩尔折射率: 107.9926 cm^3
• 极化性: 42.378277 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.52
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8