1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[2-(1H-indol-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 418589
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)NCCn2ccc3c2cccc3)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C28H37N5O/c1-2-30-19-21-33(22-20-30)28(34)24-7-9-26(10-8-24)31-16-12-25(13-17-31)29-14-18-32-15-11-23-5-3-4-6-27(23)32/h3-11,15,25,29H,2,12-14,16-22H2,1H3
• InChIKey: NAAYJSCZWPNLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5632074
• LogD (pH = 7.4): 0.49744794
• Log P: 3.3511267
• 摩尔折射率: 140.3857 cm^3
• 极化性: 54.600903 Å^3
• 极化表面积: 43.75 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: 4.34
• LOG S: -5.22
• 极化表面积: 43.75 Å^2
• 可自由旋转的化学键: 6