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

• ChemBase编号: 762744
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H31N3O/c20-9-7-17-5-3-6-18(13-17)14-22-12-4-8-19(23,16-22)15-21-10-1-2-11-21/h3,5-6,13,23H,1-2,4,7-12,14-16,20H2
• InChIKey: CEIUMLLUZZIKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.8229947
• LogD (pH = 7.4): -3.669743
• Log P: 1.4527454
• 摩尔折射率: 96.7823 cm^3
• 极化性: 37.954437 Å^3
• 极化表面积: 52.73 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: 1.68
• LOG S: -1.94
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 6