[(3S,5S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 585169
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OC[C@@H]1CN(C/C=C/c2ccc(cc2)F)C[C@H](C1)CN1CCCN(CC1)C
• InChI: InChI=1S/C22H34FN3O/c1-24-9-3-11-25(13-12-24)15-20-14-21(18-27)17-26(16-20)10-2-4-19-5-7-22(23)8-6-19/h2,4-8,20-21,27H,3,9-18H2,1H3/b4-2+/t20-,21+/m1/s1
• InChIKey: RLJMMERUORPOKW-HESYWAASSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9615254
• LogD (pH = 7.4): -1.0849388
• Log P: 2.073154
• 摩尔折射率: 112.523 cm^3
• 极化性: 43.01957 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.26
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6