6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 402745
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H25N3O3/c1-26-18-7-4-15(5-8-18)3-2-11-21-20(25)16-6-9-19(22-13-16)23-12-10-17(24)14-23/h4-9,13,17,24H,2-3,10-12,14H2,1H3,(H,21,25)/t17-/m0/s1
• InChIKey: VTVKAERKZGESMD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.405752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0056553
• LogD (pH = 7.4): 2.089336
• Log P: 2.0905228
• 摩尔折射率: 101.909 cm^3
• 极化性: 38.298904 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.97
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6