N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 750238
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C21H35N3O3/c1-4-27-20-15-18(5-7-19(20)25)16-24-12-9-17(10-13-24)6-8-21(26)22-11-14-23(2)3/h5,7,15,17,25H,4,6,8-14,16H2,1-3H3,(H,22,26)
• InChIKey: WXVWSIPWOHRWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 9.954194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.878436
• LogD (pH = 7.4): -0.39645624
• Log P: 1.6400135
• 摩尔折射率: 110.0894 cm^3
• 极化性: 42.76191 Å^3
• 极化表面积: 65.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.18
• 极化表面积: 65.04 Å^2