1-(1-cyclopentylpiperidine-3-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 477789
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H34N4O/c26-21(19-6-5-11-25(18-19)20-7-1-2-8-20)24-16-14-23(15-17-24)13-12-22-9-3-4-10-22/h3-4,9-10,19-20H,1-2,5-8,11-18H2
• InChIKey: KWSYBFOZMCVONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(1-cyclopentyl-3-piperidinyl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8434548
• LogD (pH = 7.4): -0.45710084
• Log P: 2.3666997
• 摩尔折射率: 106.0394 cm^3
• 极化性: 41.341305 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5