3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol

• ChemBase编号: 731407
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)ccc(CN2CCCC2)c1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C23H31N3O/c27-22-14-18(6-8-21-5-1-2-10-24-21)13-20(15-22)23-9-7-19(16-25-23)17-26-11-3-4-12-26/h7,9,13-16,21,24,27H,1-6,8,10-12,17H2
• InChIKey: OKEXSQBQZUKDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.680485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4176404
• LogD (pH = 7.4): -0.27114335
• Log P: 3.156476
• 摩尔折射率: 111.1461 cm^3
• 极化性: 44.674637 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.91
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6