N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 598215
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N(C(=O)CCNC(=O)C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-18(27)24-12-8-22(28)26(17-20-5-4-11-23-15-20)16-19-9-13-25(14-10-19)21-6-2-3-7-21/h4-5,11,15,19,21H,2-3,6-10,12-14,16-17H2,1H3,(H,24,27)
• InChIKey: WTACEXKFCPGBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-acetamido-N-(pyridin-3-ylmethyl)propanamide
• 别名: N~3~-acetyl-N~1~-[(1-cyclopentyl-4-piperidinyl)methyl]-N~1~-(3-pyridinylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.632162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.629135
• LogD (pH = 7.4): -1.6038858
• Log P: 0.89770275
• 摩尔折射率: 110.9002 cm^3
• 极化性: 43.218292 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.07
• LOG S: -2.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8