1-cyclopentyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 792534
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H29N5O/c24-18(14-6-5-10-22(13-14)15-7-1-2-8-15)19-12-17-21-20-16-9-3-4-11-23(16)17/h14-15H,1-13H2,(H,19,24)
• InChIKey: LBLCOWWKMSHAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.553325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5438898
• LogD (pH = 7.4): -1.7474898
• Log P: 0.9276532
• 摩尔折射率: 95.2924 cm^3
• 极化性: 36.123077 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4