3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 779809
• 分子式: C21H31ClN2O4
• 平均质量: 410.93484
• 单一同位素质量: 410.19723516
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)NCC2CCCO2)cc(c1O)Cl
• InChI: InChI=1S/C21H31ClN2O4/c1-27-19-12-16(11-18(22)21(19)26)14-24-8-6-15(7-9-24)4-5-20(25)23-13-17-3-2-10-28-17/h11-12,15,17,26H,2-10,13-14H2,1H3,(H,23,25)
• InChIKey: ZICSRKVKEQBJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.681467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3226263
• LogD (pH = 7.4): 1.9822788
• Log P: 2.2010498
• 摩尔折射率: 110.3812 cm^3
• 极化性: 43.115986 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.58
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7