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

• ChemBase编号: 431379
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(cnnc1)CCN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C21H25N5O/c27-21(20-9-3-7-18-6-1-2-8-19(18)20)22-13-17-5-4-10-25(14-17)11-12-26-15-23-24-16-26/h1-3,6-9,15-17H,4-5,10-14H2,(H,22,27)
• InChIKey: MPJBCYVTODIUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[2-(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): -1.4238985
• LogD (pH = 7.4): 0.3125966
• Log P: 1.5124778
• 摩尔折射率: 108.8103 cm^3
• 极化性: 41.657463 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: 2.15
• LOG S: -3.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6