2-[2-(3-phenylpropyl)morpholin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 410625
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(C(=O)N)cccn1)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c20-18(23)17-10-5-11-21-19(17)22-12-13-24-16(14-22)9-4-8-15-6-2-1-3-7-15/h1-3,5-7,10-11,16H,4,8-9,12-14H2,(H2,20,23)
• InChIKey: GJIALWQVJFFANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-phenylpropyl)morpholin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(3-phenylpropyl)morpholin-4-yl]pyridine-3-carboxamide
• 别名: 2-[2-(3-phenylpropyl)-4-morpholinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7379265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.915873
• LogD (pH = 7.4): 3.0502164
• Log P: 3.0522532
• 摩尔折射率: 95.0359 cm^3
• 极化性: 35.77501 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6