4-(1-methylpiperidin-4-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 368797
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H33N3O/c1-23-14-8-18(9-15-23)19-10-16-25(17-11-19)22(26)20-6-2-3-7-21(20)24-12-4-5-13-24/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: TVMSJWXWVHBCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidin-4-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-(1-methylpiperidin-4-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: 1-methyl-1'-[2-(1-pyrrolidinyl)benzoyl]-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40034023
• LogD (pH = 7.4): 1.0773214
• Log P: 2.8971562
• 摩尔折射率: 109.2645 cm^3
• 极化性: 41.271164 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3