1-{1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 421621
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H31N7O2/c20-7-11-26-13-17(22-23-26)19(28)24-9-5-16(6-10-24)25-8-1-2-14(12-25)18(27)21-15-3-4-15/h13-16H,1-12,20H2,(H,21,27)
• InChIKey: ONZBICZVNJDWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.483128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.2894816
• LogD (pH = 7.4): -5.051658
• Log P: -0.9547888
• 摩尔折射率: 117.3771 cm^3
• 极化性: 40.60897 Å^3
• 极化表面积: 109.38 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: 6
• 质子供体: 2
• Log P: -2.51
• LOG S: -1.21
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6