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

• ChemBase编号: 627519
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(Cc2cnccc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cccnc1)CN1CCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(14-19-8-1-2-9-19)5-10-18(11-6-16)13-15-4-3-7-17-12-15/h3-4,7,12,20H,1-2,5-6,8-11,13-14H2
• InChIKey: ZRJRZXJPHHIYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 81.6178 cm^3
• 极化性: 31.903309 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
• Acid pKa: 14.330435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.229747
• LogD (pH = 7.4): -2.6511292
• Log P: 0.36324045

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: 0.56