N-cyclopentyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 461255
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nnc(c2)C(=O)NC2CCCC2)cc2c1OCO2
• InChI: InChI=1S/C22H29N5O4/c1-29-19-10-15(11-20-21(19)31-14-30-20)12-26-8-6-17(7-9-26)27-13-18(24-25-27)22(28)23-16-4-2-3-5-16/h10-11,13,16-17H,2-9,12,14H2,1H3,(H,23,28)
• InChIKey: HJPRYFSYORDKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.11548829
• LogD (pH = 7.4): 1.5856405
• Log P: 2.05194
• 摩尔折射率: 125.6285 cm^3
• 极化性: 43.975742 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.93
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5