N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 402923
• 分子式: C25H41N3O4
• 平均质量: 447.61074
• 单一同位素质量: 447.30970681
• SMILES: c1(c(cc(cc1OC)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)N(C2CCN(CC2)C)C)cc(c1OC)OC
• InChI: InChI=1S/C25H41N3O4/c1-26-13-10-21(11-14-26)27(2)24(29)9-8-19-7-6-12-28(17-19)18-20-15-22(30-3)25(32-5)23(16-20)31-4/h15-16,19,21H,6-14,17-18H2,1-5H3
• InChIKey: VYNORNWFEXOOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.5821986
• LogD (pH = 7.4): -0.06994342
• Log P: 1.8930789
• 摩尔折射率: 128.538 cm^3
• 极化性: 50.149982 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.69
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6