N-[2-(dimethylamino)ethyl]-3-({1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 589567
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: N1(C(=O)[C@@H](O)C)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)[C@@H](O)C)C(=O)NCCN(C)C
• InChI: InChI=1S/C20H31N3O5/c1-14(24)20(26)23-10-7-16(8-11-23)28-18-13-15(5-6-17(18)27-4)19(25)21-9-12-22(2)3/h5-6,13-14,16,24H,7-12H2,1-4H3,(H,21,25)/t14-/m0/s1
• InChIKey: LDDBCSNJGFJCSK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-({1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.44958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1316981
• LogD (pH = 7.4): -1.383122
• Log P: -0.24391918
• 摩尔折射率: 106.897 cm^3
• 极化性: 41.12076 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.35
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8