1-(2-methoxypyridine-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 472911
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-20-15-18(8-9-22-20)21(25)24-12-10-23(11-13-24)19-7-6-16-4-2-3-5-17(16)14-19/h2-5,8-9,15,19H,6-7,10-14H2,1H3
• InChIKey: UQPGACIXMBZZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(2-methoxyisonicotinoyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8550139
• LogD (pH = 7.4): 2.5119135
• Log P: 2.8948302
• 摩尔折射率: 102.5481 cm^3
• 极化性: 39.02416 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3