2-methoxy-1-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 720655
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H30N4O3/c1-26-16-18(24)23-8-4-5-17(15-23)19(25)22-13-11-21(12-14-22)10-9-20-6-2-3-7-20/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: XPOMHVFBSCWKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(3-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6812303
• LogD (pH = 7.4): -0.16588438
• Log P: 0.06477051
• 摩尔折射率: 100.3508 cm^3
• 极化性: 38.775604 Å^3
• 极化表面积: 58.02 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: 0
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6