3-(1-methylpiperidin-3-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 365622
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(CC1)CCn1cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H32N4O/c1-20-8-4-5-18(17-20)6-7-19(24)23-15-13-22(14-16-23)12-11-21-9-2-3-10-21/h2-3,9-10,18H,4-8,11-17H2,1H3
• InChIKey: FOETWNJWAXJGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-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): -3.5035632
• LogD (pH = 7.4): -0.39466697
• Log P: 1.5672141
• 摩尔折射率: 98.8793 cm^3
• 极化性: 38.38626 Å^3
• 极化表面积: 31.72 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6