N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 830926
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C22H31N5O/c1-17-5-2-3-12-27(17)16-18-6-4-7-20(15-18)24-22(28)26-13-9-19(10-14-26)21-8-11-23-25-21/h4,6-8,11,15,17,19H,2-3,5,9-10,12-14,16H2,1H3,(H,23,25)(H,24,28)
• InChIKey: PVERKIKIRYWBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.036329668
• LogD (pH = 7.4): 1.6288828
• Log P: 3.238357
• 摩尔折射率: 114.5697 cm^3
• 极化性: 43.06704 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4