(3R,4R)-4-cyclopropyl-3-methyl-1-(2-propoxybenzoyl)piperidin-4-ol

• ChemBase编号: 752035
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N1C[C@H]([C@](C2CC2)(CC1)O)C)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C19H27NO3/c1-3-12-23-17-7-5-4-6-16(17)18(21)20-11-10-19(22,14(2)13-20)15-8-9-15/h4-7,14-15,22H,3,8-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: NKRRXKSCDXLYCX-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-(2-propoxybenzoyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-(2-propoxybenzoyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-(2-propoxybenzoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4946263
• LogD (pH = 7.4): 2.4946265
• Log P: 2.4946265
• 摩尔折射率: 90.6379 cm^3
• 极化性: 35.097897 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5