N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 685120
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(nnc1)C)CCN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCn1cnnc1C
• InChI: InChI=1S/C22H27N5O/c1-17-25-24-16-27(17)13-12-26-11-5-6-18(15-26)14-23-22(28)21-10-4-8-19-7-2-3-9-20(19)21/h2-4,7-10,16,18H,5-6,11-15H2,1H3,(H,23,28)
• InChIKey: CTVMGPSDZVYHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3539772
• LogD (pH = 7.4): 0.36602968
• Log P: 1.6355425
• 摩尔折射率: 113.251 cm^3
• 极化性: 43.4229 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6