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

• ChemBase编号: 400890
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C1(CN(Cc2cc(ccc2)CCN)CC1)(CN1CCCCC1)O
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H31N3O/c20-9-7-17-5-4-6-18(13-17)14-22-12-8-19(23,16-22)15-21-10-2-1-3-11-21/h4-6,13,23H,1-3,7-12,14-16,20H2
• InChIKey: TXVXUGHSNYOQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.8477297
• LogD (pH = 7.4): -3.6176682
• Log P: 1.3799515
• 摩尔折射率: 96.7387 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