N-cyclopropyl-1-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 462196
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(C1CN(C2CCN(Cc3nccc(c3)OC)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H32N4O2/c1-27-20-6-9-22-18(13-20)15-24-11-7-19(8-12-24)25-10-2-3-16(14-25)21(26)23-17-4-5-17/h6,9,13,16-17,19H,2-5,7-8,10-12,14-15H2,1H3,(H,23,26)
• InChIKey: PHRDYARHYXYIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(4-methoxypyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1199255
• LogD (pH = 7.4): -1.7935966
• Log P: 0.758893
• 摩尔折射率: 105.9939 cm^3
• 极化性: 41.640858 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6