6-[3-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 556371
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-17(28)25-14-18-6-5-13-27(16-18)21-10-9-19(15-26-21)22(29)24-12-4-8-20-7-2-3-11-23-20/h2-3,7,9-11,15,18H,4-6,8,12-14,16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: ICXFPUZRILGPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{3-[(acetylamino)methyl]-1-piperidinyl}-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.537224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0420452
• LogD (pH = 7.4): 1.1766346
• Log P: 1.1785195
• 摩尔折射率: 113.551 cm^3
• 极化性: 42.838253 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -5.55
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8