4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 388812
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C1(CC(=O)N2CCN(Cc3cnccc3)CCC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C22H33N5O2/c28-21(15-20-22(29)24-9-12-27(20)19-6-1-2-7-19)26-11-4-10-25(13-14-26)17-18-5-3-8-23-16-18/h3,5,8,16,19-20H,1-2,4,6-7,9-15,17H2,(H,24,29)
• InChIKey: NAIXIWLQVXNPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.333555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.625318
• LogD (pH = 7.4): -0.39788422
• Log P: 0.24930501
• 摩尔折射率: 112.7519 cm^3
• 极化性: 44.018795 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -0.32
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5