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

• ChemBase编号: 615935
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C21H33N3O/c1-16(2)23-12-9-19(10-13-23)21(25)22-14-18-8-11-24(15-18)20-7-5-4-6-17(20)3/h4-7,16,18-19H,8-15H2,1-3H3,(H,22,25)
• InChIKey: AVTUMUBJYYIXBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.246521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6531079
• LogD (pH = 7.4): 0.8808059
• Log P: 2.942333
• 摩尔折射率: 105.3653 cm^3
• 极化性: 40.30494 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5