1-cyclopentyl-3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine

• ChemBase编号: 706816
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H29N5O/c24-18(15-4-3-9-23(12-15)16-5-1-2-6-16)22-10-7-14(8-11-22)17-19-13-20-21-17/h13-16H,1-12H2,(H,19,20,21)
• InChIKey: VAKINRWWBVMEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopentyl-3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine
• 别名: 1-cyclopentyl-3-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.660984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.736247
• LogD (pH = 7.4): -1.8662683
• Log P: 0.09568186
• 摩尔折射率: 95.6527 cm^3
• 极化性: 36.28108 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3