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

• ChemBase编号: 566398
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)CCC1N(Cc2cc3c(c(c2)OC)OCO3)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(CN2CCCCC2CCn2nnc(c2)C(=O)NC2CC2)cc2c1OCO2
• InChI: InChI=1S/C22H29N5O4/c1-29-19-10-15(11-20-21(19)31-14-30-20)12-26-8-3-2-4-17(26)7-9-27-13-18(24-25-27)22(28)23-16-5-6-16/h10-11,13,16-17H,2-9,12,14H2,1H3,(H,23,28)
• InChIKey: DCWQHEZAZLZEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57989347
• LogD (pH = 7.4): 1.1925765
• Log P: 2.124734
• 摩尔折射率: 125.6721 cm^3
• 极化性: 43.975887 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.38
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7