N-[2-(dimethylamino)ethyl]-3-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 762991
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c2c(ccc1O)cccc2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C23H33N3O2/c1-25(2)16-13-24-23(28)10-7-18-11-14-26(15-12-18)17-21-20-6-4-3-5-19(20)8-9-22(21)27/h3-6,8-9,18,27H,7,10-17H2,1-2H3,(H,24,28)
• InChIKey: LWAGJDSZYGRNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-hydroxy-1-naphthyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 7.733017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4284196
• LogD (pH = 7.4): -0.31049904
• Log P: 1.3212389
• 摩尔折射率: 115.3278 cm^3
• 极化性: 45.94973 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.37
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7