1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 418311
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-17(26)23-10-8-19(9-11-23)22(27)25-14-12-24(13-15-25)21-7-6-18-4-2-3-5-20(18)16-21/h2-5,19,21H,6-16H2,1H3
• InChIKey: KNILWIBAONCQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-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): -0.67610765
• LogD (pH = 7.4): 1.0377922
• Log P: 1.5350621
• 摩尔折射率: 107.2553 cm^3
• 极化性: 41.39429 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2