(3R,4R)-4-(azepan-1-yl)-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-ol

• ChemBase编号: 648004
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: COc1ccc2c(c1CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1)cccc2
• InChI: InChI=1S/C23H32N2O2/c1-27-23-11-10-18-8-4-5-9-19(18)20(23)16-24-15-12-21(22(26)17-24)25-13-6-2-3-7-14-25/h4-5,8-11,21-22,26H,2-3,6-7,12-17H2,1H3/t21-,22-/m1/s1
• InChIKey: IVANOBGLDJGBMK-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(2-methoxy-1-naphthyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4060773
• LogD (pH = 7.4): 0.48720798
• Log P: 3.3778944
• 摩尔折射率: 110.8053 cm^3
• 极化性: 44.721104 Å^3
• 极化表面积: 35.94 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: 4.42
• LOG S: -2.49
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3