1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 484181
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H28N2O2/c24-20-6-3-11-23(20)15-16-9-12-22(13-10-16)21(25)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,16,19H,3,6-15H2
• InChIKey: CSNUIGTXBIQWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2299576
• LogD (pH = 7.4): 2.2299583
• Log P: 2.2299583
• 摩尔折射率: 98.8313 cm^3
• 极化性: 38.178024 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3