2-{1-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 553148
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)C1CCN(C2Cc3c(CC2)ccc(c3)OC)CC1)C(N)(C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,22)20-14-26(24-23-20)17-8-10-25(11-9-17)18-6-4-15-5-7-19(27-3)13-16(15)12-18/h5,7,13-14,17-18H,4,6,8-12,22H2,1-3H3
• InChIKey: VDZDFEQJOUBWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: (1-{1-[1-(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.39425
• LogD (pH = 7.4): -0.36726758
• Log P: 2.655494
• 摩尔折射率: 119.3395 cm^3
• 极化性: 41.825806 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.22
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 4