(3R,4R)-4-amino-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 547966
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C17H26N2O2/c1-2-21-17-9-13-5-3-4-12(13)8-14(17)10-19-7-6-15(18)16(20)11-19/h8-9,15-16,20H,2-7,10-11,18H2,1H3/t15-,16-/m1/s1
• InChIKey: JJHSVPVOPKKBAO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.715348
• LogD (pH = 7.4): -0.78357846
• Log P: 1.6423479
• 摩尔折射率: 85.1726 cm^3
• 极化性: 33.31807 Å^3
• 极化表面积: 58.72 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: 2
• Log P: 2.02
• LOG S: -2.04
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 4