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

• ChemBase编号: 837169
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H32N4O/c1-17(2)23-9-5-6-18(16-23)19(24)22-14-12-21(13-15-22)11-10-20-7-3-4-8-20/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3
• InChIKey: BUECXAJPPMQZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidine-3-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1-isopropylpiperidine-3-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(1-isopropyl-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): -3.361977
• LogD (pH = 7.4): -0.6153601
• Log P: 1.7853807
• 摩尔折射率: 98.7936 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5