N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 576797
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCC(=O)N(CC1CN(CCC1)CC)C)CN1CCOCC1
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)CCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C18H33N7O2/c1-3-23-7-4-5-16(14-23)13-22(2)18(26)6-8-25-17(19-20-21-25)15-24-9-11-27-12-10-24/h16H,3-15H2,1-2H3
• InChIKey: RTDYDOXJEZUALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[(1-ethyl-3-piperidinyl)methyl]-N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.9445963
• LogD (pH = 7.4): -2.395224
• Log P: -0.6100484
• 摩尔折射率: 117.7973 cm^3
• 极化性: 40.226284 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.82
• LOG S: 1.06
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7