1-(furan-2-ylmethyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 594932
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-18(20-14-19(6-7-19)15-23-10-3-8-21-23)16-4-1-9-22(12-16)13-17-5-2-11-25-17/h2-3,5,8,10-11,16H,1,4,6-7,9,12-15H2,(H,20,24)
• InChIKey: QRKDBNUDENCZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2481985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5270356
• LogD (pH = 7.4): 0.20695393
• Log P: 1.4181306
• 摩尔折射率: 106.7533 cm^3
• 极化性: 36.974476 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7