{5-methyl-7-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 455195
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c12c(c3ncc(CN4CCCCC4)cc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3O/c1-15-9-17-11-18(12-22)25-21(17)19(10-15)20-6-5-16(13-23-20)14-24-7-3-2-4-8-24/h5-6,9-10,13,18H,2-4,7-8,11-12,14,22H2,1H3
• InChIKey: GKOPASVSBHZGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.867864
• LogD (pH = 7.4): -0.14075138
• Log P: 3.238834
• 摩尔折射率: 101.784 cm^3
• 极化性: 40.976994 Å^3
• 极化表面积: 51.38 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: 2.24
• LOG S: -2.57
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 4