3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 434755
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(OC)cccc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H32ClN3O3/c1-27(2)15-12-26-24(29)18-8-9-23(21(25)16-18)31-20-10-13-28(14-11-20)17-19-6-4-5-7-22(19)30-3/h4-9,16,20H,10-15,17H2,1-3H3,(H,26,29)
• InChIKey: HFHOQJIUPZHSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methoxybenzyl)-4-piperidinyl]oxy}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1733408
• LogD (pH = 7.4): 1.3289073
• Log P: 3.106188
• 摩尔折射率: 125.8471 cm^3
• 极化性: 48.571213 Å^3
• 极化表面积: 54.04 Å^2