N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 847780
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C22H32N6O/c1-17-13-20(26-25-17)14-24-22(29)19-3-2-10-28(16-19)21-6-11-27(12-7-21)15-18-4-8-23-9-5-18/h4-5,8-9,13,19,21H,2-3,6-7,10-12,14-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: CARDCGKVTLIYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9892137
• LogD (pH = 7.4): -2.0208135
• Log P: 0.6792182
• 摩尔折射率: 115.7692 cm^3
• 极化性: 44.332924 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.2
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6