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

• ChemBase编号: 852329
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CC=CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CC=CC1
• InChI: InChI=1S/C22H32N4O/c27-22(24-20-5-1-2-6-20)19-4-3-13-26(17-19)21-9-14-25(15-10-21)16-18-7-11-23-12-8-18/h1-2,7-8,11-12,19-21H,3-6,9-10,13-17H2,(H,24,27)
• InChIKey: CONUXEFMNZQQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.312596
• LogD (pH = 7.4): -1.3119121
• Log P: 1.362308
• 摩尔折射率: 110.3715 cm^3
• 极化性: 42.575226 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