N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 390599
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C29H36N2O5/c1-30(29(32)28-9-6-16-36-28)26(18-21-7-5-8-24(17-21)33-2)22-12-14-31(15-13-22)20-23-19-25(34-3)10-11-27(23)35-4/h5-11,16-17,19,22,26H,12-15,18,20H2,1-4H3
• InChIKey: KMCBOSNJJBOJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,5-dimethoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6398664
• LogD (pH = 7.4): 3.4077575
• Log P: 4.1432524
• 摩尔折射率: 140.6298 cm^3
• 极化性: 54.140347 Å^3
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.84
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 7