1-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 420943
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1cc2c(OC(C2)CN)c(c1)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H21ClN4O2/c19-15-9-12(7-11-8-14(10-20)25-17(11)15)18-21-4-1-16(22-18)23-5-2-13(24)3-6-23/h1,4,7,9,13-14,24H,2-3,5-6,8,10,20H2
• InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1845186
• LogD (pH = 7.4): 0.33387294
• Log P: 2.229905
• 摩尔折射率: 108.7974 cm^3
• 极化性: 37.861702 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.02
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3