N-(2-methoxyethyl)-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 431650
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ccnc1C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-15-20-8-5-18(22-15)23-11-6-17(7-12-23)24-10-3-4-16(14-24)19(25)21-9-13-26-2/h5,8,16-17H,3-4,6-7,9-14H2,1-2H3,(H,21,25)
• InChIKey: QFCYMRGBGTVUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(2-methylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.56809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.326684
• LogD (pH = 7.4): -1.2271862
• Log P: 0.9462144
• 摩尔折射率: 103.5302 cm^3
• 极化性: 39.20076 Å^3
• 极化表面积: 70.59 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: 0.32
• LOG S: -3.42
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6