1-[3-(1,3-oxazol-5-yl)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine

• ChemBase编号: 510553
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(c2cc(c3ocnc3)ccc2)CCC(NC2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1cc(cc(c1)c1cnco1)N1CCC(CC1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-2-5-19-14-22(9-8-18(19)4-1)26-21-10-12-27(13-11-21)23-7-3-6-20(15-23)24-16-25-17-28-24/h1-7,15-17,21-22,26H,8-14H2
• InChIKey: WEFYIYWMMHPDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine
• IUPAC传统名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine
• 别名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55430615
• LogD (pH = 7.4): 1.0288905
• Log P: 3.7915244
• 摩尔折射率: 113.3145 cm^3
• 极化性: 44.540367 Å^3
• 极化表面积: 41.3 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.41
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4