N-cyclopropyl-3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 358697
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2ccc(c3occc3)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H28N2O2/c25-22(23-20-10-11-20)12-7-17-3-1-13-24(15-17)16-18-5-8-19(9-6-18)21-4-2-14-26-21/h2,4-6,8-9,14,17,20H,1,3,7,10-13,15-16H2,(H,23,25)
• InChIKey: VDLHTZXHHXHXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[4-(2-furyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.789609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.040668853
• LogD (pH = 7.4): 1.5847055
• Log P: 3.2886472
• 摩尔折射率: 103.5389 cm^3
• 极化性: 41.545353 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.46
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7