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

• ChemBase编号: 695150
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1ccncc1
• Canonical SMILES: OC1(CCCN(C1)Cc1ccncc1)CN1CCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(13-18-9-1-2-10-18)6-3-11-19(14-16)12-15-4-7-17-8-5-15/h4-5,7-8,20H,1-3,6,9-14H2
• InChIKey: FFFMWUUHAIPIQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9759662
• LogD (pH = 7.4): -1.797097
• Log P: 0.82064337
• 摩尔折射率: 81.397 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