N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 504420
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCOCC2)CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H33N5O3/c28-20(25-17-22(6-2-3-7-22)27-11-13-30-14-12-27)15-19-21(29)24-9-10-26(19)16-18-5-1-4-8-23-18/h1,4-5,8,19H,2-3,6-7,9-17H2,(H,24,29)(H,25,28)
• InChIKey: QBNHVJABOMQLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.004265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0013165
• LogD (pH = 7.4): -0.30673245
• Log P: -0.076065704
• 摩尔折射率: 113.4007 cm^3
• 极化性: 44.723434 Å^3
• 极化表面积: 86.8 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -0.24
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7