{3-propyl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 701451
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(c2ncc(CN3CCCC3)cc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H31N3O/c1-2-8-19(16-23)9-5-12-22(15-19)18-7-6-17(13-20-18)14-21-10-3-4-11-21/h6-7,13,23H,2-5,8-12,14-16H2,1H3
• InChIKey: IVBJTQDLTYVOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}methanol
• 别名: {3-propyl-1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08231679
• LogD (pH = 7.4): 1.6097342
• Log P: 3.006975
• 摩尔折射率: 96.7153 cm^3
• 极化性: 37.042004 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6