N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-(pyridin-4-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 611004
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2ccncc2)CCOC)CC1)N(C)C
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O3/c1-20(2)18(24)21-10-6-16(7-11-21)17(23)22(12-13-25-3)14-15-4-8-19-9-5-15/h4-5,8-9,16H,6-7,10-14H2,1-3H3
• InChIKey: GPVWZDSSBAVACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-(pyridin-4-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-(pyridin-4-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~4~-(2-methoxyethyl)-N~1~,N~1~-dimethyl-N~4~-(pyridin-4-ylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4053881
• LogD (pH = 7.4): -0.29740387
• Log P: -0.29578426
• 摩尔折射率: 96.2261 cm^3
• 极化性: 36.90627 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.02
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6