2-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 494141
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: [C@]1([C@@H](CN(Cc2c(C(=O)O)cccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H25NO3/c1-13-11-19(10-9-18(13,22)15-6-4-7-15)12-14-5-2-3-8-16(14)17(20)21/h2-3,5,8,13,15,22H,4,6-7,9-12H2,1H3,(H,20,21)/t13-,18+/m1/s1
• InChIKey: JPADCBLBKAVRPV-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2130396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21339029
• LogD (pH = 7.4): -0.2168565
• Log P: -0.21226859
• 摩尔折射率: 86.4302 cm^3
• 极化性: 33.59224 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4