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

• ChemBase编号: 673381
• 分子式: C22H31ClN2O4
• 平均质量: 422.94554
• 单一同位素质量: 422.19723516
• SMILES: c1(C(=O)NCC2OCCOC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC1COCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31ClN2O4/c23-16-5-6-21(20(13-16)22(26)24-14-19-15-27-11-12-28-19)29-18-7-9-25(10-8-18)17-3-1-2-4-17/h5-6,13,17-19H,1-4,7-12,14-15H2,(H,24,26)
• InChIKey: FBQXGZGCSNUNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,4-dioxan-2-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,4-dioxan-2-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(1,4-dioxan-2-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.667978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6967495
• LogD (pH = 7.4): 0.6407881
• Log P: 2.6697347
• 摩尔折射率: 112.9536 cm^3
• 极化性: 44.081852 Å^3
• 极化表面积: 60.03 Å^2