N-methyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 542172
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-24-14-19(15-25-17)22(29)27-12-5-6-18(16-27)8-9-21(28)26(2)13-10-20-7-3-4-11-23-20/h3-4,7,11,14-15,18H,5-6,8-10,12-13,16H2,1-2H3
• InChIKey: XHCBNGPEYNINRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0232573
• LogD (pH = 7.4): 1.0669255
• Log P: 1.0675136
• 摩尔折射率: 111.948 cm^3
• 极化性: 42.57987 Å^3
• 极化表面积: 79.29 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: 0
• Log P: -0.43
• LOG S: -1.73
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7