3-{[(hexahydro-1H-pyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 726990
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(=O)C(O)(CNCC23N(CCC3)CCC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCC12CCCN2CCC1
• InChI: InChI=1S/C23H35N3O2/c27-21-23(28,19-24-18-22-11-5-16-26(22)17-6-12-22)13-7-15-25(21)14-4-10-20-8-2-1-3-9-20/h1-3,8-9,24,28H,4-7,10-19H2
• InChIKey: ABKGRNWNZHUTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(hexahydro-1H-pyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-{[(hexahydropyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.459154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8263197
• LogD (pH = 7.4): -0.37401578
• Log P: 2.2006023
• 摩尔折射率: 112.5664 cm^3
• 极化性: 44.333908 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8