N-[3-(4-methoxyphenyl)propyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 445083
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@H](NCC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-15-25(13-12-22-16)20-10-7-18(14-24-20)21(26)23-11-3-4-17-5-8-19(27-2)9-6-17/h5-10,14,16,22H,3-4,11-13,15H2,1-2H3,(H,23,26)/t16-/m1/s1
• InChIKey: PEBAVPRKVWZJKA-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28234005
• LogD (pH = 7.4): 1.2505443
• Log P: 2.7130694
• 摩尔折射率: 108.2243 cm^3
• 极化性: 41.042027 Å^3
• 极化表面积: 66.49 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: 2.81
• LOG S: -4.29
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7