(3R,4R)-1-[(3-chlorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 409343
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc(Cl)ccc1)C)(C1CCOCC1)O
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H26ClNO2/c1-14-12-20(13-15-3-2-4-17(19)11-15)8-7-18(14,21)16-5-9-22-10-6-16/h2-4,11,14,16,21H,5-10,12-13H2,1H3/t14-,18+/m1/s1
• InChIKey: KKVBXZPYTPEMCK-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chlorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3-chlorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(3-chlorobenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.011327333
• LogD (pH = 7.4): 1.7623559
• Log P: 2.6616259
• 摩尔折射率: 90.7293 cm^3
• 极化性: 35.66501 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.64
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3