3-(piperidin-1-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 698597
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C1(CN(Cc2ccncc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccncc1)CN1CCCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(13-18-9-2-1-3-10-18)6-11-19(14-16)12-15-4-7-17-8-5-15/h4-5,7-8,20H,1-3,6,9-14H2
• InChIKey: JOUJIJHPSIEXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.01061
• LogD (pH = 7.4): -1.7420263
• Log P: 0.7478494
• 摩尔折射率: 81.3534 cm^3
• 极化性: 31.903051 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: 0.29
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4