1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidine

• ChemBase编号: 816515
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N1CC=CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CC=CC1)C1CC1
• InChI: InChI=1S/C19H29N3O2/c23-18(15-5-6-15)21-12-7-17(8-13-21)22-11-3-4-16(14-22)19(24)20-9-1-2-10-20/h1-2,15-17H,3-14H2
• InChIKey: VJINXQIFQHWVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(2,5-dihydropyrrole-1-carbonyl)piperidine
• 别名: 1'-(cyclopropylcarbonyl)-3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9466834
• LogD (pH = 7.4): -1.6948234
• Log P: 0.4487845
• 摩尔折射率: 95.3027 cm^3
• 极化性: 36.513027 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: 0.99
• LOG S: -2.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3