N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 336680
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C1CC1)NC1CC1
• InChI: InChI=1S/C21H31N5O/c27-21(24-17-5-6-17)16-2-1-9-26(13-16)18-7-10-25(11-8-18)20-12-19(15-3-4-15)22-14-23-20/h12,14-18H,1-11,13H2,(H,24,27)
• InChIKey: HNOQMKIVMVLECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(6-cyclopropylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.529239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8511107
• LogD (pH = 7.4): -0.26030657
• Log P: 1.8015255
• 摩尔折射率: 107.0642 cm^3
• 极化性: 40.723335 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5