N-cyclopropyl-1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 512938
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1C1CC1)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-25-21(16-4-5-16)18(13-23-25)14-26-11-8-20(9-12-26)27-10-2-3-17(15-27)22(28)24-19-6-7-19/h13,16-17,19-20H,2-12,14-15H2,1H3,(H,24,28)
• InChIKey: QAWLPEWCCZDGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.613246
• LogD (pH = 7.4): -1.5545187
• Log P: 1.1039555
• 摩尔折射率: 123.4563 cm^3
• 极化性: 43.308388 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6