3-(pyridin-2-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 691671
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCc2ncccc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O/c26-22(11-9-20-7-3-4-12-23-20)25-15-13-24(14-16-25)21-10-8-18-5-1-2-6-19(18)17-21/h1-7,12,21H,8-11,13-17H2
• InChIKey: JIADBMZGUYDEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-2-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-pyridinyl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42314348
• LogD (pH = 7.4): 2.2018988
• Log P: 2.756694
• 摩尔折射率: 104.0 cm^3
• 极化性: 40.416473 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.92
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4