(3R,4R)-4-(azepan-1-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 692788
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(cc(cc1OC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)OC)OC
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)N2CCCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-22-11-8-17(18(24)15-22)23-9-6-4-5-7-10-23/h12-13,17-18,24H,4-11,14-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: NYSMRDMLEXXHHQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(3,4,5-trimethoxybenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8793906
• LogD (pH = 7.4): -0.7573214
• Log P: 2.073075
• 摩尔折射率: 107.2815 cm^3
• 极化性: 42.1944 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -1.68
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3