{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 757285
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1=CCCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C26H33N3O/c1-28(20-22-11-15-27-16-12-22)25(19-21-7-3-2-4-8-21)23-13-17-29(18-14-23)26(30)24-9-5-6-10-24/h2-4,7-9,11-12,15-16,23,25H,5-6,10,13-14,17-20H2,1H3
• InChIKey: QQVYODUZGFZSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58807325
• LogD (pH = 7.4): 1.7771927
• Log P: 4.003494
• 摩尔折射率: 123.499 cm^3
• 极化性: 47.63832 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7