N,4-dimethyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 525692
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1(CCN(Cc2ccc(cc2)OCCN2CCOCC2)CC1)C)NC
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-21(20(25)22-2)7-9-24(10-8-21)17-18-3-5-19(6-4-18)27-16-13-23-11-14-26-15-12-23/h3-6H,7-17H2,1-2H3,(H,22,25)
• InChIKey: AKMWFWSCVJAPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N,4-dimethyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carboxamide
• 别名: N,4-dimethyl-1-[4-(2-morpholin-4-ylethoxy)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.943376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6231
• LogD (pH = 7.4): 0.19146527
• Log P: 1.6029738
• 摩尔折射率: 107.7593 cm^3
• 极化性: 42.119953 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7