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

• ChemBase编号: 484941
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-24(16-13-20-10-4-5-14-23-20)21(26)12-11-18-7-6-15-25(17-18)22(27)19-8-2-3-9-19/h4-5,8,10,14,18H,2-3,6-7,9,11-13,15-17H2,1H3
• InChIKey: AMIGETRAWUCRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1423388
• LogD (pH = 7.4): 2.18573
• Log P: 2.1863143
• 摩尔折射率: 107.4659 cm^3
• 极化性: 41.45223 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -4.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7