5-chloro-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}naphthalene-1-carboxamide

• ChemBase编号: 864214
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c12c(C(=O)NCCN3CC(CO)CCC3)cccc1c(Cl)ccc2
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C19H23ClN2O2/c20-18-8-2-5-15-16(18)6-1-7-17(15)19(24)21-9-11-22-10-3-4-14(12-22)13-23/h1-2,5-8,14,23H,3-4,9-13H2,(H,21,24)
• InChIKey: WIIRVZLGDHHUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}naphthalene-1-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}naphthalene-1-carboxamide
• 别名: 5-chloro-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.086581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18223482
• LogD (pH = 7.4): 1.5916837
• Log P: 2.4799452
• 摩尔折射率: 97.7507 cm^3
• 极化性: 38.68769 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5