1-(4-phenylpiperazin-1-yl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propan-1-one

• ChemBase编号: 529837
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N1(C(=O)CCC2CCN(C3Cc4c(CC3)cccc4)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O/c32-28(31-20-18-30(19-21-31)26-8-2-1-3-9-26)13-10-23-14-16-29(17-15-23)27-12-11-24-6-4-5-7-25(24)22-27/h1-9,23,27H,10-22H2
• InChIKey: OSVWCHMPXJEPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propan-1-one
• 别名: 1-phenyl-4-{3-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3594537
• LogD (pH = 7.4): 2.180401
• Log P: 4.832458
• 摩尔折射率: 132.6587 cm^3
• 极化性: 50.955315 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5