(3R,4R)-4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-3-methylpiperidin-4-ol

• ChemBase编号: 768545
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)CCCOc1c(OC)cccc1)C)O
• Canonical SMILES: COc1ccccc1OCCCN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C19H29NO3/c1-15-14-20(12-10-19(15,21)16-8-9-16)11-5-13-23-18-7-4-3-6-17(18)22-2/h3-4,6-7,15-16,21H,5,8-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: COQOSCYGXQNMRZ-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0169159
• LogD (pH = 7.4): 0.5184636
• Log P: 2.2382367
• 摩尔折射率: 91.8412 cm^3
• 极化性: 36.310898 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7