1-cyclobutanecarbonyl-N-methyl-N-(quinolin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 858591
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)C2CCC2)CCC(N(Cc2nc3c(cc2)cccc3)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C1CCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-23(15-18-10-9-16-5-2-3-8-20(16)22-18)19-11-13-24(14-12-19)21(25)17-6-4-7-17/h2-3,5,8-10,17,19H,4,6-7,11-15H2,1H3
• InChIKey: WJHKAFQDDCRIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-2-ylmethyl)piperidin-4-amine
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-(quinolin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.097512715
• LogD (pH = 7.4): 1.6734686
• Log P: 2.6318345
• 摩尔折射率: 99.7223 cm^3
• 极化性: 40.36087 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4