1-{[3-(morpholin-4-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 329606
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(CN(Cc2cc(N3CCOCC3)ccc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cccc(c1)N1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-21(17-22-8-2-1-3-9-22)7-10-23(18-21)16-19-5-4-6-20(15-19)24-11-13-26-14-12-24/h4-6,15,25H,1-3,7-14,16-18H2
• InChIKey: ACZVHUXYZGKFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(morpholin-4-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[3-(morpholin-4-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(3-morpholin-4-ylbenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.32786
• LogD (pH = 7.4): -0.8250601
• Log P: 1.8550652
• 摩尔折射率: 107.0134 cm^3
• 极化性: 41.26894 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.16
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5