N-[(3-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 497724
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29ClN2O3/c25-21-3-1-2-19(14-21)16-26-24(28)7-5-18-8-10-27(11-9-18)17-20-4-6-22-23(15-20)30-13-12-29-22/h1-4,6,14-15,18H,5,7-13,16-17H2,(H,26,28)
• InChIKey: JJYJRESEPBPREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.954107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9488539
• LogD (pH = 7.4): 2.6868556
• Log P: 3.879307
• 摩尔折射率: 119.2524 cm^3
• 极化性: 46.508095 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.58
• LOG S: -4.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7