2-(1-propylpiperidin-4-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 635400
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCN(CC1)CCn1cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C20H34N4O/c1-2-7-21-10-5-19(6-11-21)18-20(25)24-16-14-23(15-17-24)13-12-22-8-3-4-9-22/h3-4,8-9,19H,2,5-7,10-18H2,1H3
• InChIKey: CHURRYTYVXUHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-propyl-4-piperidinyl)acetyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 极化性: 40.229843 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2436037
• LogD (pH = 7.4): -0.28567794
• Log P: 1.9240221
• 摩尔折射率: 103.6279 cm^3

Provided by Chembridge

• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.03