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

• ChemBase编号: 853852
• 分子式: C18H25NO
• 平均质量: 271.3972
• 单一同位素质量: 271.19361443
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(C=C)ccc1)C)O
• Canonical SMILES: C=Cc1cccc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H25NO/c1-3-15-5-4-6-16(11-15)13-19-10-9-18(20,14(2)12-19)17-7-8-17/h3-6,11,14,17,20H,1,7-10,12-13H2,2H3/t14-,18+/m1/s1
• InChIKey: MJWCOMJHRMEMOO-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(3-ethenylphenyl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-(3-vinylbenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12736173
• LogD (pH = 7.4): 1.3745914
• Log P: 3.1530738
• 摩尔折射率: 84.2593 cm^3
• 极化性: 32.986416 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.55
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4