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

• ChemBase编号: 649333
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1nn(cn1)CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C20H30N6O2/c1-24(20(27)10-13-26-16-21-22-23-26)14-17-6-5-11-25(15-17)12-9-18-7-3-4-8-19(18)28-2/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3
• InChIKey: JXTTYNRXDPTRLV-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-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-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): -2.0784335
• LogD (pH = 7.4): -0.45911175
• Log P: 1.092544
• 摩尔折射率: 121.9353 cm^3
• 极化性: 41.544327 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.74
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8