N-cyclopentyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 719759
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2cc(OC)ccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-10-4-6-16(12-19)13-25-11-5-9-18(14-25)26-15-20(23-24-26)21(27)22-17-7-2-3-8-17/h4,6,10,12,15,17-18H,2-3,5,7-9,11,13-14H2,1H3,(H,22,27)
• InChIKey: LIPLITSNMUDIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-methoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4250264
• LogD (pH = 7.4): 2.188456
• Log P: 2.8861096
• 摩尔折射率: 119.6408 cm^3
• 极化性: 41.463703 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.56
• LOG S: -4.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5