(3S,4S)-4-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 664764
• 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)OC)CNC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H26N2O2/c1-21-17-8-13-4-2-3-12(13)7-15(17)10-19-9-14-5-6-18-11-16(14)20/h7-8,14,16,18-20H,2-6,9-11H2,1H3/t14-,16+/m0/s1
• InChIKey: HNXAQKJJYIVOEU-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.834953
• LogD (pH = 7.4): -2.5387015
• Log P: 1.452621
• 摩尔折射率: 84.8875 cm^3
• 极化性: 33.318256 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -1.81
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5