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

• ChemBase编号: 719407
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H26ClN5O/c1-23(19(26)13-25-15-21-14-22-25)11-17-3-2-9-24(12-17)10-8-16-4-6-18(20)7-5-16/h4-7,14-15,17H,2-3,8-13H2,1H3
• InChIKey: AXDGLAHHWZFHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2711618
• LogD (pH = 7.4): 0.2705769
• Log P: 1.9791217
• 摩尔折射率: 116.1784 cm^3
• 极化性: 39.904076 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7