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

• ChemBase编号: 338638
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-26-18-11-17(20-13-21-18)23-9-6-16(7-10-23)24-8-2-3-14(12-24)19(25)22-15-4-5-15/h11,13-16H,2-10,12H2,1H3,(H,22,25)
• InChIKey: GCZLNJPBVSUBJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.476683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0870993
• LogD (pH = 7.4): -0.68572235
• Log P: 1.3271453
• 摩尔折射率: 101.8502 cm^3
• 极化性: 38.539692 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5