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

• ChemBase编号: 484441
• 分子式: C16H21ClFNO
• 平均质量: 297.7954432
• 单一同位素质量: 297.1295702
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(c(cc1)Cl)F)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H21ClFNO/c1-11-9-19(7-6-16(11,20)13-3-4-13)10-12-2-5-14(17)15(18)8-12/h2,5,8,11,13,20H,3-4,6-7,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: ZJLBETKCSFBMRK-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-chloro-3-fluorobenzyl)-4-cyclopropyl-3-methylpiperidin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.99
• 极化表面积: 23.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.281099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0394201
• LogD (pH = 7.4): 2.7265804
• Log P: 3.1631184
• 摩尔折射率: 79.5942 cm^3
• 极化性: 30.987875 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3