1-(1-cyclopentylpiperidine-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 725694
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H31N5O/c26-19(17-6-3-11-25(16-17)18-7-1-2-8-18)23-12-5-13-24(15-14-23)20-21-9-4-10-22-20/h4,9-10,17-18H,1-3,5-8,11-16H2
• InChIKey: ZFNIZWGHRXUIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(1-cyclopentyl-3-piperidinyl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4985653
• LogD (pH = 7.4): -0.6254002
• Log P: 1.9677742
• 摩尔折射率: 104.2691 cm^3
• 极化性: 39.69263 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3