1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 478554
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NC(Cc3ncccc3)C)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(Cc1ccccn1)C
• InChI: InChI=1S/C26H37N5O/c1-3-29-16-18-31(19-17-29)26(32)22-7-9-25(10-8-22)30-14-11-23(12-15-30)28-21(2)20-24-6-4-5-13-27-24/h4-10,13,21,23,28H,3,11-12,14-20H2,1-2H3
• InChIKey: OZBGECFJHIKMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4439762
• LogD (pH = 7.4): -0.18861552
• Log P: 2.4688282
• 摩尔折射率: 131.3652 cm^3
• 极化性: 50.30616 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6