3-amino-3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 617379
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)N
• InChI: InChI=1S/C22H29N3O4/c1-15-4-7-20(24-14-15)22(27)8-10-25(11-9-22)21(26)13-17(23)16-5-6-18(28-2)19(12-16)29-3/h4-7,12,14,17,27H,8-11,13,23H2,1-3H3
• InChIKey: JKNIXLYLLUMTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0339336
• LogD (pH = 7.4): -0.37022546
• Log P: 0.8467451
• 摩尔折射率: 110.2664 cm^3
• 极化性: 43.180492 Å^3
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.97
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 6