(3R,4R)-4-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 529215
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(c(OC)ccc2)OC)CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H27NO3/c1-13-11-19(10-9-18(13,20)15-7-8-15)12-14-5-4-6-16(21-2)17(14)22-3/h4-6,13,15,20H,7-12H2,1-3H3/t13-,18+/m1/s1
• InChIKey: AXUIOAJHIOYTQR-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-(2,3-dimethoxybenzyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64274895
• LogD (pH = 7.4): 1.1271583
• Log P: 2.1010292
• 摩尔折射率: 87.4994 cm^3
• 极化性: 34.464073 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5