N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide

• ChemBase编号: 674367
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N1CCOCC1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-20-6-2-4-19(14-20)15-23-21(26)8-7-18-5-3-9-24(16-18)17-22(27)25-10-12-29-13-11-25/h2,4,6,14,18H,3,5,7-13,15-17H2,1H3,(H,23,26)
• InChIKey: LHZISDCVTZIQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.422363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3815624
• LogD (pH = 7.4): 0.33991972
• Log P: 0.85783166
• 摩尔折射率: 112.0385 cm^3
• 极化性: 43.654827 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8