1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperazine

• ChemBase编号: 661791
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N6O/c26-19(17-2-3-18(21-14-17)23-12-7-20-8-13-23)24-10-4-16(5-11-24)15-25-9-1-6-22-25/h1-3,6,9,14,16,20H,4-5,7-8,10-13,15H2
• InChIKey: IIANEZZVUWTFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-{5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}piperazine
• 别名: 1-(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.036135
• LogD (pH = 7.4): -0.45985907
• Log P: 0.9184821
• 摩尔折射率: 113.5128 cm^3
• 极化性: 38.214977 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.89
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4