3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 540980
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c(cncc1)C)NCC1CN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccncc1C)NCC1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-16-13-21-10-7-19(16)20(24)22-14-18-9-12-23(15-18)11-8-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: UTZZMBRMYKJACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 3-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.536053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9040796
• LogD (pH = 7.4): 0.51430696
• Log P: 2.4408405
• 摩尔折射率: 97.8543 cm^3
• 极化性: 37.244705 Å^3
• 极化表面积: 45.23 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: 2.44
• LOG S: -3.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6