N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 823579
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccncc2)CCCO)CCC1)N(C)C
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O3/c1-20(2)18(25)22-10-3-5-16(14-22)17(24)21(11-4-12-23)13-15-6-8-19-9-7-15/h6-9,16,23H,3-5,10-14H2,1-2H3
• InChIKey: KGQUVNMABBIYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-(3-hydroxypropyl)-N~1~,N~1~-dimethyl-N~3~-(4-pyridinylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8326479
• LogD (pH = 7.4): -0.7246632
• Log P: -0.72304356
• 摩尔折射率: 96.1863 cm^3
• 极化性: 36.83541 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -0.36
• LOG S: -1.44
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6