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

• ChemBase编号: 518590
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(CN(Cc2cc(CN3CCOCC3)ccc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cccc(c1)CN1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c26-22(18-24-8-2-1-3-9-24)7-10-25(19-22)17-21-6-4-5-20(15-21)16-23-11-13-27-14-12-23/h4-6,15,26H,1-3,7-14,16-19H2
• InChIKey: LIFIRMRHXHJSAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5690117
• LogD (pH = 7.4): -1.06007
• Log P: 1.6884181
• 摩尔折射率: 111.1275 cm^3
• 极化性: 43.50114 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.11
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6