N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 455352
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2ncccn2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H27N5O/c1-24(15-10-18-7-2-3-11-21-18)19(26)9-8-17-6-4-14-25(16-17)20-22-12-5-13-23-20/h2-3,5,7,11-13,17H,4,6,8-10,14-16H2,1H3
• InChIKey: NLNKHBJHMNSOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0402827
• LogD (pH = 7.4): 2.085882
• Log P: 2.0864947
• 摩尔折射率: 102.8264 cm^3
• 极化性: 39.109093 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.41
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7