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

• ChemBase编号: 375007
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)C2=CCCC2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C1=CCCC1)CCc1ccccn1
• InChI: InChI=1S/C19H27N3O/c1-21(14-11-17-9-4-5-12-20-17)18-10-6-13-22(15-18)19(23)16-7-2-3-8-16/h4-5,7,9,12,18H,2-3,6,8,10-11,13-15H2,1H3
• InChIKey: RHKKBSVBTGXBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6558988
• LogD (pH = 7.4): 1.0977592
• Log P: 2.2458794
• 摩尔折射率: 93.5996 cm^3
• 极化性: 36.177048 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5