N-cyclopropyl-1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 639267
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(occ2)ccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc2c1cco2)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-21(23-16-3-4-16)15-2-1-10-25(14-15)17-6-11-24(12-7-17)20-18-8-13-27-19(18)5-9-22-20/h5,8-9,13,15-17H,1-4,6-7,10-12,14H2,(H,23,26)
• InChIKey: AIIMOZFCHQIDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8266053
• LogD (pH = 7.4): -0.4310543
• Log P: 1.7553204
• 摩尔折射率: 105.0934 cm^3
• 极化性: 41.281242 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4