4-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propoxy}benzamide

• ChemBase编号: 673219
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(CN2CCOCC2)CCCC1)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c21-20(24)17-5-7-19(8-6-17)26-13-3-10-23-9-2-1-4-18(23)16-22-11-14-25-15-12-22/h5-8,18H,1-4,9-16H2,(H2,21,24)
• InChIKey: NVWHHZUYPLAWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[2-(4-morpholinylmethyl)-1-piperidinyl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.619184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9185127
• LogD (pH = 7.4): -0.472647
• Log P: 1.4550964
• 摩尔折射率: 103.3899 cm^3
• 极化性: 40.064026 Å^3
• 极化表面积: 68.03 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: 1.6
• LOG S: -3.2
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8