4-methyl-N-[(1R,3S)-3-{[2-(pyridin-4-yl)ethyl]carbamoyl}cyclopentyl]piperazine-1-carboxamide

• ChemBase编号: 505504
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCN(CC1)C)N[C@H]1C[C@@H](C(=O)NCCc2ccncc2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H29N5O2/c1-23-10-12-24(13-11-23)19(26)22-17-3-2-16(14-17)18(25)21-9-6-15-4-7-20-8-5-15/h4-5,7-8,16-17H,2-3,6,9-14H2,1H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
• InChIKey: DQSRFRQEQDTDNF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1R,3S)-3-{[2-(pyridin-4-yl)ethyl]carbamoyl}cyclopentyl]piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[(1R,3S)-3-{[2-(pyridin-4-yl)ethyl]carbamoyl}cyclopentyl]piperazine-1-carboxamide
• 别名: 4-methyl-N-[(1R*,3S*)-3-({[2-(4-pyridinyl)ethyl]amino}carbonyl)cyclopentyl]-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.969272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7020364
• LogD (pH = 7.4): -0.20944725
• Log P: -0.05604436
• 摩尔折射率: 100.4655 cm^3
• 极化性: 38.840908 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -1.65
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5