N-(oxolan-2-ylmethyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 568749
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C2CCN(Cc3nc4c(cc3)cccc4)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(n1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C26H36N4O2/c31-26(27-18-24-5-3-17-32-24)21-9-15-30(16-10-21)23-11-13-29(14-12-23)19-22-8-7-20-4-1-2-6-25(20)28-22/h1-2,4,6-8,21,23-24H,3,5,9-19H2,(H,27,31)
• InChIKey: CILOIGZDHHPKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(2-quinolinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0875602
• LogD (pH = 7.4): -0.32707706
• Log P: 2.0890083
• 摩尔折射率: 126.8064 cm^3
• 极化性: 51.03741 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6