4-[6-(2-methylphenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl]morpholine

• ChemBase编号: 347891
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: c1(c(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)ccc(n1)c1c(C)cccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H36N4O2/c1-23-6-2-5-9-27(23)29-13-12-28(30(32-29)34-18-20-37-21-19-34)31(36)35-16-14-33(15-17-35)26-11-10-24-7-3-4-8-25(24)22-26/h2-9,12-13,26H,10-11,14-22H2,1H3
• InChIKey: ISTSCCYUPZAWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methylphenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl]morpholine
• IUPAC传统名: 4-[6-(2-methylphenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-yl]morpholine
• 别名: 4-(6-(2-methylphenyl)-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4282918
• LogD (pH = 7.4): 5.1032085
• Log P: 5.488542
• 摩尔折射率: 149.3934 cm^3
• 极化性: 57.71817 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.82
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4