N-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 648647
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(CO)CCCC1)CCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C19H29N3O4/c1-2-18(24)21-15-6-5-8-17(12-15)26-14-19(25)20-9-11-22-10-4-3-7-16(22)13-23/h5-6,8,12,16,23H,2-4,7,9-11,13-14H2,1H3,(H,20,25)(H,21,24)
• InChIKey: MOSFPKJWYKKGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{3-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.746653
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6764224
• LogD (pH = 7.4): 0.09578045
• Log P: 0.88721323
• 摩尔折射率: 100.9382 cm^3
• 极化性: 38.78435 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9