1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(quinolin-6-ylmethyl)piperidin-4-amine

• ChemBase编号: 764760
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3cc4c(nccc4)cc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C28H35N5O/c1-2-31-16-18-33(19-17-31)28(34)23-6-8-26(9-7-23)32-14-11-25(12-15-32)30-21-22-5-10-27-24(20-22)4-3-13-29-27/h3-10,13,20,25,30H,2,11-12,14-19,21H2,1H3
• InChIKey: OMWGNSCRAKSGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(quinolin-6-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(quinolin-6-ylmethyl)piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-(6-quinolinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7993038
• LogD (pH = 7.4): 0.6003703
• Log P: 3.1090956
• 摩尔折射率: 138.8474 cm^3
• 极化性: 54.250404 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.76
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5