1-(furan-2-ylmethyl)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 424176
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-18-5-2-3-7-22(18)26-13-8-19(16-26)15-24-23(27)20-9-11-25(12-10-20)17-21-6-4-14-28-21/h2-7,14,19-20H,8-13,15-17H2,1H3,(H,24,27)
• InChIKey: IBEACWWKQLAMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(2-methylphenyl)-3-pyrrolidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.686372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0012109439
• LogD (pH = 7.4): 1.9895304
• Log P: 2.9536698
• 摩尔折射率: 113.2014 cm^3
• 极化性: 43.065926 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6