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

• ChemBase编号: 683751
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CC=CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CC=CC1
• InChI: InChI=1S/C22H32N4O/c27-22(24-20-7-1-2-8-20)19-6-4-12-26(17-19)21-9-13-25(14-10-21)16-18-5-3-11-23-15-18/h1-3,5,11,15,19-21H,4,6-10,12-14,16-17H2,(H,24,27)
• InChIKey: QFTYGFSKEOLIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2231934
• LogD (pH = 7.4): -1.2832055
• Log P: 1.362308
• 摩尔折射率: 110.3715 cm^3
• 极化性: 42.575485 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5