N-cyclopropyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 396208
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)C)NC1CC1
• InChI: InChI=1S/C20H29N5O2/c1-14-21-11-16(12-22-14)20(27)24-9-6-18(7-10-24)25-8-2-3-15(13-25)19(26)23-17-4-5-17/h11-12,15,17-18H,2-10,13H2,1H3,(H,23,26)
• InChIKey: XBMYLTDLKHKTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-methylpyrimidin-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.525618
• LogD (pH = 7.4): -2.0624022
• Log P: -0.07886881
• 摩尔折射率: 103.8276 cm^3
• 极化性: 39.491413 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.31
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4