N-(2-methoxyethyl)-1-{1-[6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 621381
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(cc(ncn1)C(C)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)19-13-20(24-15-23-19)25-10-6-18(7-11-25)26-9-4-5-17(14-26)21(27)22-8-12-28-3/h13,15-18H,4-12,14H2,1-3H3,(H,22,27)
• InChIKey: SDJPCRVDJJVAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-isopropylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(6-isopropylpyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.554904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9550196
• LogD (pH = 7.4): -0.38110012
• Log P: 1.7527113
• 摩尔折射率: 112.6987 cm^3
• 极化性: 42.876045 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7