N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 434927
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c(OC)ccc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C25H31N3O/c1-3-28(17-20-12-14-26-15-13-20)22-8-6-16-27(18-22)19-24-23-9-5-4-7-21(23)10-11-25(24)29-2/h4-5,7,9-15,22H,3,6,8,16-19H2,1-2H3
• InChIKey: FXHXNJTXTZZEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(2-methoxy-1-naphthyl)methyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35536844
• LogD (pH = 7.4): 2.0331671
• Log P: 4.094266
• 摩尔折射率: 119.9487 cm^3
• 极化性: 48.04944 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 4.86
• LOG S: -2.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5