1-(2-methoxyacetyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 840647
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(c2ncccn2)CC(CNC(=O)C2CCN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H29N5O3/c1-27-14-17(25)23-10-5-16(6-11-23)18(26)22-12-15-4-2-9-24(13-15)19-20-7-3-8-21-19/h3,7-8,15-16H,2,4-6,9-14H2,1H3,(H,22,26)
• InChIKey: JIJOREGOGOMXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09409047
• LogD (pH = 7.4): -0.0918824
• Log P: -0.09185417
• 摩尔折射率: 103.0926 cm^3
• 极化性: 38.99972 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6