N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 479062
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2cc(C#N)ccc2)CC(CNC(=O)C2CCNCC2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)CNC(=O)C1CCNCC1
• InChI: InChI=1S/C19H26N4O/c20-11-15-2-1-3-16(10-15)13-23-9-6-17(14-23)12-22-19(24)18-4-7-21-8-5-18/h1-3,10,17-18,21H,4-9,12-14H2,(H,22,24)
• InChIKey: LMBFAHZRQNXFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• 别名: N-{[1-(3-cyanobenzyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.219816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0883403
• LogD (pH = 7.4): -2.7434394
• Log P: 0.96192986
• 摩尔折射率: 95.6977 cm^3
• 极化性: 37.060005 Å^3
• 极化表面积: 68.16 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: 2
• Log P: 0.45
• LOG S: -2.23
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 5