(3R,4R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 378863
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: O1c2c(CC1(C)C)cc(CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)cc2
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc2c(c1)CC(O2)(C)C)CCc1ccccn1
• InChI: InChI=1S/C24H33N3O2/c1-24(2)15-19-14-18(7-8-23(19)29-24)16-27-13-10-21(22(28)17-27)26(3)12-9-20-6-4-5-11-25-20/h4-8,11,14,21-22,28H,9-10,12-13,15-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: FRCKIZFTWLYEKD-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5653845
• LogD (pH = 7.4): 0.7783496
• Log P: 2.6558082
• 摩尔折射率: 116.6116 cm^3
• 极化性: 45.707325 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.2
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6