2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 726205
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO4/c1-12-10-19(7-6-18(12,21)14-3-4-14)17(20)9-13-2-5-15-16(8-13)23-11-22-15/h2,5,8,12,14,21H,3-4,6-7,9-11H2,1H3/t12-,18+/m1/s1
• InChIKey: PXZSPZARERRVHJ-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

Provided by Chembridge

• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 84.7204 cm^3
• 极化性: 33.435688 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.279448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3763661
• LogD (pH = 7.4): 1.3763661
• Log P: 1.3763663