N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 688058
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1n(ccc1C)CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-19-10-15-27(24-19)16-12-23(28)25(2)17-20-7-6-13-26(18-20)14-11-21-8-4-5-9-22(21)29-3/h4-5,8-10,15,20H,6-7,11-14,16-18H2,1-3H3
• InChIKey: FTLBGKXPBPOVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.89974403
• LogD (pH = 7.4): 0.72063905
• Log P: 2.2723083
• 摩尔折射率: 127.9536 cm^3
• 极化性: 45.03814 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.65
• LOG S: -3.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0