N,N-dimethyl-3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 477756
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CC(C(=O)N2CCC(Cn3ncc(c3)C)CC2)CCC1)N(C)C
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-15-11-20-24(12-15)13-16-6-9-22(10-7-16)18(25)17-5-4-8-23(14-17)19(26)21(2)3/h11-12,16-17H,4-10,13-14H2,1-3H3
• InChIKey: YDPNDXOAYRLGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61193854
• LogD (pH = 7.4): 0.61206114
• Log P: 0.6120627
• 摩尔折射率: 112.8565 cm^3
• 极化性: 38.56187 Å^3
• 极化表面积: 61.68 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3