1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 535307
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O5/c1-21-13-7-11(8-14(22-2)17(13)24-4)9-16(20)19-6-5-12(18)15(10-19)23-3/h7-8,12,15H,5-6,9-10,18H2,1-4H3/t12-,15+/m1/s1
• InChIKey: QQKIAACGIRTHTD-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (3S*,4R*)-3-methoxy-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.0
• 极化表面积: 83.25 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.0217283
• LogD (pH = 7.4): -1.9291528
• Log P: -0.057600554
• 摩尔折射率: 89.6009 cm^3
• 极化性: 35.346275 Å^3
• 极化表面积: 83.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6