N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 769113
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cncn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H33N5O2/c1-3-26(22(28)10-13-27-18-23-17-24-27)16-20-7-5-11-25(15-20)12-9-19-6-4-8-21(14-19)29-2/h4,6,8,14,17-18,20H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: FQTQEMFKBYOSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3363605
• LogD (pH = 7.4): 0.30122414
• Log P: 1.8112264
• 摩尔折射率: 127.2848 cm^3
• 极化性: 44.235424 Å^3
• 极化表面积: 63.49 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: 2.42
• LOG S: -2.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8