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

• ChemBase编号: 748301
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(CC(NC(=O)CCN2CCOCC2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCN1CCOCC1
• InChI: InChI=1S/C19H28ClN3O2/c20-17-5-3-16(4-6-17)14-23-8-1-2-18(15-23)21-19(24)7-9-22-10-12-25-13-11-22/h3-6,18H,1-2,7-15H2,(H,21,24)
• InChIKey: IJHKJAUBBDPVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(morpholin-4-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.076606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4540759
• LogD (pH = 7.4): 1.5032594
• Log P: 1.9161254
• 摩尔折射率: 101.2132 cm^3
• 极化性: 39.626728 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -1.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6