(1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 857706
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(Cc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H30N2O3/c1-23-18-9-5-6-15(19(18)24-2)14-20-10-12-21(13-11-20)16-7-3-4-8-17(16)22/h5-6,9,16-17,22H,3-4,7-8,10-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: CITWBVVCAZCEFE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.5965395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88852346
• LogD (pH = 7.4): 0.8016181
• Log P: 2.1707866
• 摩尔折射率: 95.9529 cm^3
• 极化性: 37.83298 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3