(3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 826149
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1([C@H]2[C@@H](CN(Cc3cc(cc(c3)OC)OC)CC2)O)CCN(CC1)C
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)N2CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C19H31N3O3/c1-20-6-8-22(9-7-20)18-4-5-21(14-19(18)23)13-15-10-16(24-2)12-17(11-15)25-3/h10-12,18-19,23H,4-9,13-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: GLKQLLCVPMEQRI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3,5-dimethoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9007363
• LogD (pH = 7.4): -0.6623824
• Log P: 0.7829311
• 摩尔折射率: 100.1254 cm^3
• 极化性: 39.35808 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: 0.58
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 3