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

• ChemBase编号: 682338
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)n2nnc(c2)C(=O)NC2CCCC2)cc2c1OCO2
• InChI: InChI=1S/C22H29N5O4/c1-29-19-9-15(10-20-21(19)31-14-30-20)11-26-8-4-7-17(12-26)27-13-18(24-25-27)22(28)23-16-5-2-3-6-16/h9-10,13,16-17H,2-8,11-12,14H2,1H3,(H,23,28)
• InChIKey: IKZRJCLGCBJLJF-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-3-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-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834029
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6310952
• LogD (pH = 7.4): 2.2168822
• Log P: 2.509343
• 摩尔折射率: 125.4077 cm^3
• 极化性: 43.975693 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: 2.19
• LOG S: -3.93
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5