1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 450713
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H33N3O/c1-2-26(19-22-14-16-25-17-15-22)23-12-8-18-27(20-23)24(28)13-7-6-11-21-9-4-3-5-10-21/h3-5,9-10,14-17,23H,2,6-8,11-13,18-20H2,1H3
• InChIKey: YOBXLMMZRBJPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: N-ethyl-1-(5-phenylpentanoyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0451924
• LogD (pH = 7.4): 2.7948298
• Log P: 3.9329274
• 摩尔折射率: 115.2188 cm^3
• 极化性: 44.921394 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8