3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 764420
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H35N3O2/c1-26(17-14-22-11-5-6-15-25-22)23(28)13-12-21-10-7-16-27(19-21)24(29)18-20-8-3-2-4-9-20/h5-6,8,11,15,21H,2-4,7,9-10,12-14,16-19H2,1H3
• InChIKey: XYCFHZIWCTUBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.97
• LOG S: -4.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 116.6161 cm^3
• 极化性: 45.136875 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.519543
• LogD (pH = 7.4): 2.562933
• Log P: 2.5635173