5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 766522
• 分子式: C24H35ClN2O3
• 平均质量: 434.9993
• 单一同位素质量: 434.23362067
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(CC1CCCCO1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35ClN2O3/c1-26(17-21-8-4-5-15-29-21)24(28)22-16-18(25)9-10-23(22)30-20-11-13-27(14-12-20)19-6-2-3-7-19/h9-10,16,19-21H,2-8,11-15,17H2,1H3
• InChIKey: YXBFCDACZSHYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-2-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5960191
• LogD (pH = 7.4): 1.9341407
• Log P: 3.9622774
• 摩尔折射率: 120.9178 cm^3
• 极化性: 47.043724 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.15
• LOG S: -4.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6