1-(5-chloropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 555368
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O/c21-17-6-8-19(22-14-17)20(25)24-11-9-23(10-12-24)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2
• InChIKey: IHUQBYXUQBXXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(5-chloropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(5-chloro-2-pyridinyl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4549019
• LogD (pH = 7.4): 3.0929346
• Log P: 3.447939
• 摩尔折射率: 100.2042 cm^3
• 极化性: 38.39161 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2