N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 672597
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(CC(C(=O)NCC2=CCCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC1=CCCCC1
• InChI: InChI=1S/C24H36N4O/c29-24(26-17-20-5-2-1-3-6-20)22-7-4-14-28(19-22)23-10-15-27(16-11-23)18-21-8-12-25-13-9-21/h5,8-9,12-13,22-23H,1-4,6-7,10-11,14-19H2,(H,26,29)
• InChIKey: PTCIHASOLGBUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.927775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5176473
• LogD (pH = 7.4): -0.61494005
• Log P: 2.1561854
• 摩尔折射率: 119.3597 cm^3
• 极化性: 46.263897 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6