3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 548437
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-13-3-4-14-25)9-8-19-10-16-26(17-11-19)23(29)20-6-5-15-27(18-20)21-7-1-2-12-24-21/h1-2,7,12,19-20H,3-6,8-11,13-18H2
• InChIKey: IBDXMBJAULFTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2002685
• LogD (pH = 7.4): 2.0363066
• Log P: 2.0799901
• 摩尔折射率: 115.2013 cm^3
• 极化性: 43.95053 Å^3
• 极化表面积: 56.75 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: 1.54
• LOG S: -4.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5