N-cyclopropyl-1-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 640444
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O2/c1-27-13-17-11-19(22-14-21-17)24-9-6-18(7-10-24)25-8-2-3-15(12-25)20(26)23-16-4-5-16/h11,14-16,18H,2-10,12-13H2,1H3,(H,23,26)
• InChIKey: ATOZTQMMCNSSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5303888
• LogD (pH = 7.4): -1.1857721
• Log P: 0.8476077
• 摩尔折射率: 106.1184 cm^3
• 极化性: 40.3861 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: -0.02
• LOG S: -3.22
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6