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

• ChemBase编号: 722189
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(Cc2cc(Cl)ccc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-18-4-1-3-17(13-18)15-23-10-8-16(9-11-23)6-7-20(24)22-14-19-5-2-12-25-19/h1,3-4,13,16,19H,2,5-12,14-15H2,(H,22,24)
• InChIKey: XHUWWOXHJKAWIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.780774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24453084
• LogD (pH = 7.4): 2.0062876
• Log P: 3.0602906
• 摩尔折射率: 101.9371 cm^3
• 极化性: 39.939095 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7