4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 570057
• 分子式: C19H29ClN4O3
• 平均质量: 396.91156
• 单一同位素质量: 396.19281849
• SMILES: N1(C(=O)[C@H](N)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)[C@H](N)C)C
• InChI: InChI=1S/C19H29ClN4O3/c1-13(21)19(26)24-9-6-15(7-10-24)27-17-5-4-14(12-16(17)20)18(25)22-8-11-23(2)3/h4-5,12-13,15H,6-11,21H2,1-3H3,(H,22,25)/t13-/m1/s1
• InChIKey: YIVXHWMJASAXCG-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 4-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}oxy)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 4-[(1-D-alanylpiperidin-4-yl)oxy]-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1270003
• LogD (pH = 7.4): -1.7488579
• Log P: 0.410915
• 摩尔折射率: 106.8961 cm^3
• 极化性: 41.38632 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.19
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7