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

• ChemBase编号: 817631
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: n1nn(cn1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cnnn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H32N6O2/c1-3-26(21(28)10-13-27-17-22-23-24-27)16-19-7-5-11-25(15-19)12-9-18-6-4-8-20(14-18)29-2/h4,6,8,14,17,19H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: GTWZSGLUITYHEI-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-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6979922
• LogD (pH = 7.4): -0.060647324
• Log P: 1.4493519
• 摩尔折射率: 126.6839 cm^3
• 极化性: 43.38181 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.74
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8