1-cyclopropyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 509151
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(CC(C(=O)N2CCN(Cc3ncccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c24-18-7-4-15(13-23(18)17-5-6-17)19(25)22-11-9-21(10-12-22)14-16-3-1-2-8-20-16/h1-3,8,15,17H,4-7,9-14H2
• InChIKey: KXNJPQGLVKTOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34896523
• LogD (pH = 7.4): 0.00170837
• Log P: 0.008653619
• 摩尔折射率: 94.6519 cm^3
• 极化性: 36.972744 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: 0.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4