N-methyl-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 847714
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C24H36N4O3/c1-26(18-13-21-8-2-3-14-25-21)22(29)12-11-20-7-4-17-28(19-20)24(31)10-6-16-27-15-5-9-23(27)30/h2-3,8,14,20H,4-7,9-13,15-19H2,1H3
• InChIKey: BNMNEGJFRBIYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.494089
• LogD (pH = 7.4): 0.53747845
• Log P: 0.5380629
• 摩尔折射率: 120.0387 cm^3
• 极化性: 46.595486 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 10