3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 828286
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-11-3-4-12-21)9-8-16-6-5-13-22(15-16)19(24)14-17-7-1-2-10-20-17/h1-2,7,10,16H,3-6,8-9,11-15H2
• InChIKey: OHZSYEGHOGGCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(2-oxo-2-{3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2227874
• LogD (pH = 7.4): 1.2496685
• Log P: 1.250023
• 摩尔折射率: 93.0899 cm^3
• 极化性: 36.17018 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5