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

• ChemBase编号: 535616
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C2CCN(CC2)Cc2ccncc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccncc1)NCC1CCCO1
• InChI: InChI=1S/C22H34N4O2/c27-22(24-16-21-2-1-15-28-21)19-5-13-26(14-6-19)20-7-11-25(12-8-20)17-18-3-9-23-10-4-18/h3-4,9-10,19-21H,1-2,5-8,11-17H2,(H,24,27)
• InChIKey: WRBKVODOSBPAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-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): -4.0058823
• LogD (pH = 7.4): -1.8782314
• Log P: 0.6322094
• 摩尔折射率: 111.2504 cm^3
• 极化性: 43.499825 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: 0.08
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6