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

• ChemBase编号: 406876
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c1(CN2CCC(CCC(=O)NCC3OCCC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H29ClN2O3/c21-17-4-5-19(24)16(12-17)14-23-9-7-15(8-10-23)3-6-20(25)22-13-18-2-1-11-26-18/h4-5,12,15,18,24H,1-3,6-11,13-14H2,(H,22,25)
• InChIKey: IXQXIWXTARJMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.738368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26573342
• LogD (pH = 7.4): 1.3000826
• Log P: 1.6203443
• 摩尔折射率: 103.918 cm^3
• 极化性: 40.551273 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7