N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 857639
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CC1CCN(CCc3ccc(Cl)cc3)CC1)C)c2
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C22H26ClN5O/c1-27(22(29)18-4-7-20-21(14-18)25-26-24-20)15-17-9-12-28(13-10-17)11-8-16-2-5-19(23)6-3-16/h2-7,14,17H,8-13,15H2,1H3,(H,24,25,26)
• InChIKey: KHZQFSYVDNYEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.148606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49852267
• LogD (pH = 7.4): 2.028862
• Log P: 2.612861
• 摩尔折射率: 117.3714 cm^3
• 极化性: 45.350784 Å^3
• 极化表面积: 65.12 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: 3.36
• LOG S: -4.76
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6