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

• ChemBase编号: 643127
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)CCOC
• InChI: InChI=1S/C19H29NO4/c1-4-12-24-17-8-6-5-7-16(17)18(21)20-11-9-19(22,10-13-23-3)15(2)14-20/h5-8,15,22H,4,9-14H2,1-3H3/t15-,19-/m1/s1
• InChIKey: QARPVHHBAKEUOW-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7270333
• LogD (pH = 7.4): 1.7270334
• Log P: 1.7270334
• 摩尔折射率: 94.6048 cm^3
• 极化性: 36.525524 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7