1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(4-methylpiperidine-1-carbonyl)piperidine

• ChemBase编号: 422037
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H35N3O2/c1-16-6-11-22(12-7-16)21(26)18-3-2-10-24(15-18)19-8-13-23(14-9-19)20(25)17-4-5-17/h16-19H,2-15H2,1H3
• InChIKey: AEYOYGIULHZNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(4-methylpiperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(4-methylpiperidine-1-carbonyl)piperidine
• 别名: 1'-(cyclopropylcarbonyl)-3-[(4-methyl-1-piperidinyl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1516104
• LogD (pH = 7.4): -0.85731775
• Log P: 1.230479
• 摩尔折射率: 103.6437 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3