N-cyclopropyl-1-{2-[1-(3,4-dimethoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 725816
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2cc(c(cc2)OC)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O4/c1-30-19-9-6-15(13-20(19)31-2)22(29)27-11-4-3-5-17(27)10-12-26-14-18(24-25-26)21(28)23-16-7-8-16/h6,9,13-14,16-17H,3-5,7-8,10-12H2,1-2H3,(H,23,28)
• InChIKey: MTZOIDOMKCPWGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7004244
• LogD (pH = 7.4): 1.7004111
• Log P: 1.7004249
• 摩尔折射率: 126.6975 cm^3
• 极化性: 43.590675 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.96
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6